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Panobinostat (LBH589)

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HDAC 

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Free Base

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404950-80-7

>  <URL> (1)
http://www.selleckchem.com/products/LBH-589.html

$$$$
vorinostat.cdx
csChFnd80/06292109272D

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C14H20N2O3

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SAHA, MK0683, suberoylanilide hydroxamic acid

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HDAC

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Free Base

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149647-78-9

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

$$$$
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C7H5IN2O3

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Iniparib (BSI-201)

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SAR240550 

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PARP 

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Free Base

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160003-66-7

>  <URL> (3)
http://www.selleckchem.com/products/BSI-201.html

$$$$
U0126-EtOH.cdx
csChFnd80/06292109272D

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C20H22N6OS2

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U0126-EtOH

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N/A

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MEK

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Ethanolate

>  <CAS> (4)
1173097-76-1

>  <URL> (4)
http://www.selleckchem.com/products/U0126.html

$$$$
S31-201.cdx
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95

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STAT

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>  <URL> (5)
http://www.selleckchem.com/products/S31-201.html

$$$$
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   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3258   13.0050    0.0000 F   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  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
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  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
 11  8  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  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
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 25 26  1  0  0  0  0
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  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
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 44 39  1  0  0  0  0
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M  END
>  <Mol_ID> (6)
111

>  <Formula> (6)
C35H46FN5O9S

>  <MolWeight> (6)
731.8312432

>  <Cat> (6)
S1183

>  <Name> (6)
Danoprevir (ITMN-191)

>  <Synonyms> (6)
RG7227, ITMN-191, RO5190591

>  <Target> (6)
Proteasome, HCV Protease

>  <Form> (6)
Free Base

>  <CAS> (6)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (6)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/06292109272D

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 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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M  END
>  <Mol_ID> (7)
112

>  <Formula> (7)
C37H48N6O5S2

>  <MolWeight> (7)
720.94422

>  <Cat> (7)
S1185

>  <Name> (7)
Ritonavir

>  <Synonyms> (7)
Norvir, Norvir Softgel

>  <Target> (7)
HIV Protease

>  <Form> (7)
Free Base

>  <CAS> (7)
155213-67-5

>  <URL> (7)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
Aprepitant.cdx
csChFnd80/06292109272D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (8)
116

>  <Formula> (8)
C23H21F7N4O3

>  <MolWeight> (8)
534.4266624

>  <Cat> (8)
S1189

>  <Name> (8)
Aprepitant (MK-0869)

>  <Synonyms> (8)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (8)
Substance P

>  <Form> (8)
Free Base

>  <CAS> (8)
170729-80-3

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/06292109272D

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   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (9)
126

>  <Formula> (9)
C27H30ClNO11

>  <MolWeight> (9)
579.9802

>  <Cat> (9)
S1208

>  <Name> (9)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (9)
N/A 

>  <Target> (9)
Topoisomerase

>  <Form> (9)
Hydrochloride

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

>  <URL> (9)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/06292109272D

  9  9  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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M  END
>  <Mol_ID> (10)
127

>  <Formula> (10)
C4H3FN2O2

>  <MolWeight> (10)
130.0772232

>  <Cat> (10)
S1209

>  <Name> (10)
Adrucil (Fluorouracil)

>  <Synonyms> (10)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (10)
DNA/RNA Synthesis

>  <Form> (10)
Free Base

>  <CAS> (10)
51-21-8

>  <URL> (10)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Carmofur.cdx
csChFnd80/06292109272D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8073    0.0000 F   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
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    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
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  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (11)
168

>  <Formula> (11)
C11H16FN3O3

>  <MolWeight> (11)
257.2614432

>  <Cat> (11)
S1289

>  <Name> (11)
Carmofur

>  <Synonyms> (11)
HCFU

>  <Target> (11)
Antimetabolites

>  <Form> (11)
Free Base

>  <CAS> (11)
61422-45-5

>  <URL> (11)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Hydroxyurea.cdx
csChFnd80/06292109272D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   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  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (12)
185

>  <Formula> (12)
CH4N2O2

>  <MolWeight> (12)
76.05466

>  <Cat> (12)
S1896

>  <Name> (12)
Hydroxyurea (Cytodrox)

>  <Synonyms> (12)
Hydrea, Biosupressin

>  <Target> (12)
DNA/RNA Synthesis

>  <Form> (12)
Free Base

>  <CAS> (12)
127-07-1

>  <URL> (12)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$

csChFnd80/06292109272D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (13)
196

>  <Formula> (13)
C25H30ClN3

>  <MolWeight> (13)
407.9788

>  <Cat> (13)
S1917

>  <Name> (13)
Crystal violet 

>  <Synonyms> (13)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (13)
Others

>  <Form> (13)
quaternary-N chloride salt

>  <CAS> (13)
548-62-9

>  <URL> (13)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
Floxuridine.cdx
csChFnd80/06292109272D

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

>  <Formula> (14)
C9H11FN2O5

>  <MolWeight> (14)
246.1924432

>  <Cat> (14)
S1299

>  <Name> (14)
Floxuridine

>  <Synonyms> (14)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (14)
DNA/RNA Synthesis

>  <Form> (14)
Free Base

>  <CAS> (14)
50-91-9

>  <URL> (14)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Megestrol Acetate.cdx
csChFnd80/06292109272D

 31 34  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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>  <Mol_ID> (15)
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C24H32O4

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Megestrol Acetate

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Megace, Megace ES

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Androgen Receptor

>  <Form> (15)
Free Base

>  <CAS> (15)
595-33-5

>  <URL> (15)
http://www.selleckchem.com/products/Megestrol-Acetate.html

$$$$
Dexamethasone.cdx
csChFnd80/06292109272D

 30 33  0  0  0  0  0  0  0  0999 V2000
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215

>  <Formula> (16)
C22H29FO5

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392.4610632

>  <Cat> (16)
S1322

>  <Name> (16)
Dexamethasone

>  <Synonyms> (16)
Decadron

>  <Target> (16)
IL Receptor

>  <Form> (16)
Free Base

>  <CAS> (16)
18296

>  <URL> (16)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/06292109272D

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C22H23ClN2O2

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S1358

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Loratadine

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Alavert, Claritin

>  <Target> (17)
Histamine Receptor

>  <Form> (17)
Free Base

>  <CAS> (17)
79794-75-5

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

$$$$
BMS707035.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (18)
236

>  <Formula> (18)
C17H19FN4O5S

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S1366

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BMS-707035

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N/A

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Integrase

>  <Form> (18)
Free Base

>  <CAS> (18)
729607-74-3

>  <URL> (18)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/06292109272D

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>  <Mol_ID> (19)
241

>  <Formula> (19)
C37H48N4O5

>  <MolWeight> (19)
628.80082

>  <Cat> (19)
S1380

>  <Name> (19)
Lopinavir (ABT-378)

>  <Synonyms> (19)
ABT-378

>  <Target> (19)
HIV Protease

>  <Form> (19)
Free Base

>  <CAS> (19)
192725-17-0

>  <URL> (19)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (20)
245

>  <Formula> (20)
C21H25N5O8S2

>  <MolWeight> (20)
539.5819

>  <Cat> (20)
S1386

>  <Name> (20)
Nafamostat mesylate

>  <Synonyms> (20)
Futhan, FUT-175

>  <Target> (20)
Proteasome

>  <Form> (20)
Dimesylate

>  <CAS> (20)
82956-11-4

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

$$$$
Pelitinib.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (21)
249

>  <Formula> (21)
C24H23ClFN5O2

>  <MolWeight> (21)
467.9231232

>  <Cat> (21)
S1392

>  <Name> (21)
Pelitinib (EKB-569)

>  <Synonyms> (21)
WAY-EKB 569

>  <Target> (21)
EGFR

>  <Form> (21)
Free Base

>  <CAS> (21)
257933-82-7

>  <URL> (21)
http://www.selleckchem.com/products/Pelitinib.html

$$$$

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253

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Tenofovir Disoproxil Fumarate

>  <Synonyms> (22)
Viread

>  <Target> (22)
Reverse Transcriptase

>  <Form> (22)
Fumarate

>  <CAS> (22)
202138-50-9

>  <URL> (22)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/06292109272D

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254

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C9H14N5O4P

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287.212321

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S1401

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Tenofovir (Viread)

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Viread

>  <Target> (23)
Reverse Transcriptase

>  <Form> (23)
Free Base

>  <CAS> (23)
147127-20-6

>  <URL> (23)
http://www.selleckchem.com/products/Tenofovir.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/06292109272D

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263

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C5H10ClNO3

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5-Aminolevulinic acid hydrochloride

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Levulan, ALA

>  <Target> (24)
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Hydrochloride

>  <CAS> (24)
1297222

>  <URL> (24)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Rolipram.cdx
csChFnd80/06292109272D

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267

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C16H21NO3

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275.34284

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S1430

>  <Name> (25)
Rolipram

>  <Synonyms> (25)
N/A

>  <Target> (25)
PDE

>  <Form> (25)
Free Base

>  <CAS> (25)
61413-54-5

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

$$$$
PHA-6806320.cdx
csChFnd80/06292109272D

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282

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C28H35N7O2

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S1454

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PHA-680632

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N/A

>  <Target> (26)
Aurora Kinase

>  <Form> (26)
Free Base

>  <CAS> (26)
398493-79-3

>  <URL> (26)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
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csChFnd80/06292109272D

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M  END
>  <Mol_ID> (27)
298

>  <Formula> (27)
C25H35NO4S

>  <MolWeight> (27)
445.6147

>  <Cat> (27)
S1480

>  <Name> (27)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (27)
N/A

>  <Target> (27)
HCV Protease

>  <Form> (27)
Free Base

>  <CAS> (27)
1026785-55-6

>  <URL> (27)
http://www.selleckchem.com/products/VX-222.html

$$$$
BMS-790052.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (28)
300

>  <Formula> (28)
C40H50N8O6

>  <MolWeight> (28)
738.875

>  <Cat> (28)
S1482

>  <Name> (28)
Daclatasvir (BMS-790052)

>  <Synonyms> (28)
N/A

>  <Target> (28)
HCV Protease

>  <Form> (28)
Free Base

>  <CAS> (28)
1009119-64-5

>  <URL> (28)
http://www.selleckchem.com/products/BMS-790052.html

$$$$

csChFnd80/06292109272D

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M  END
>  <Mol_ID> (29)
307

>  <Formula> (29)
C14H16ClN3O4S2

>  <MolWeight> (29)
389.87754

>  <Cat> (29)
S1489

>  <Name> (29)
PIK-93

>  <Synonyms> (29)
N/A

>  <Target> (29)
PI3K, VEGFR

>  <Form> (29)
Free Base

>  <CAS> (29)
593960-11-3

>  <URL> (29)
http://www.selleckchem.com/products/PIK-93.html

$$$$
Hesperadin .cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (30)
324

>  <Formula> (30)
C29H32N4O3S

>  <MolWeight> (30)
516.65438

>  <Cat> (30)
S1529

>  <Name> (30)
Hesperadin

>  <Synonyms> (30)
N/A

>  <Target> (30)
Aurora Kinase

>  <Form> (30)
Free Base

>  <CAS> (30)
422513-13-1

>  <URL> (30)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
DMXAA.cdx
csChFnd80/06292109272D

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  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
  1  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  2  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
 14 15  1  0  0  0  0
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  3 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (31)
332

>  <Formula> (31)
C17H14O4

>  <MolWeight> (31)
282.29066

>  <Cat> (31)
S1537

>  <Name> (31)
DMXAA (Vadimezan)

>  <Synonyms> (31)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (31)
VDA

>  <Form> (31)
Free Base

>  <CAS> (31)
117570-53-3

>  <URL> (31)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Pimobendan.cdx
csChFnd80/06292109272D

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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
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 11 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 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (32)
335

>  <Formula> (32)
C19H18N4O2

>  <MolWeight> (32)
334.37182

>  <Cat> (32)
S1550

>  <Name> (32)
Pimobendan (Vetmedin)

>  <Synonyms> (32)
Acardi, pimobendane

>  <Target> (32)
PDE

>  <Form> (32)
Free Base

>  <CAS> (32)
74150-27-9

>  <URL> (32)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/06292109272D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9393    8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    8.0659    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
  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
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (33)
337

>  <Formula> (33)
C22H25Cl2N3O

>  <MolWeight> (33)
418.3594

>  <Cat> (33)
S2552

>  <Name> (33)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (33)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (33)
Histamine Receptor

>  <Form> (33)
Hydrochloride

>  <CAS> (33)
79307-93-0

>  <URL> (33)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Fasudil HCl.cdx
csChFnd80/06292109272D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (34)
352

>  <Formula> (34)
C14H18ClN3O2S

>  <MolWeight> (34)
327.82962

>  <Cat> (34)
S1573

>  <Name> (34)
Fasudil HCl (HA-1077)

>  <Synonyms> (34)
AT-877 

>  <Target> (34)
ROCK

>  <Form> (34)
Hydrochloride

>  <CAS> (34)
105628-07-7

>  <URL> (34)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/06292109272D

 11 10  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   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  1  0  0  0  0
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  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (35)
374

>  <Formula> (35)
C5H9NO3S

>  <MolWeight> (35)
163.19486

>  <Cat> (35)
S1623

>  <Name> (35)
Acetylcysteine

>  <Synonyms> (35)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (35)
AChR

>  <Form> (35)
Free Base

>  <CAS> (35)
616-91-1

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

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/06292109272D

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    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3852    5.9938    0.0000 O   0  5  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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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  2  0  0  0  0
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M  END
>  <Mol_ID> (36)
377

>  <Formula> (36)
C12H9N3O5S

>  <MolWeight> (36)
307.28196

>  <Cat> (36)
S1627

>  <Name> (36)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (36)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (36)
Others

>  <Form> (36)
Free Base

>  <CAS> (36)
55981-09-4

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

$$$$
Artemisinin.cdx
csChFnd80/06292109272D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16  8  1  0  0  0  0
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  1 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (37)
390

>  <Formula> (37)
C15H22O5

>  <MolWeight> (37)
282.33218

>  <Cat> (37)
S1282

>  <Name> (37)
Artemisinin

>  <Synonyms> (37)
Qinghaosu

>  <Target> (37)
Antifection

>  <Form> (37)
Free Base

>  <CAS> (37)
63968-64-9

>  <URL> (37)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/06292109272D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   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  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
  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
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (38)
391

>  <Formula> (38)
C19H28O8

>  <MolWeight> (38)
384.42082

>  <Cat> (38)
S2265

>  <Name> (38)
Artesunate

>  <Synonyms> (38)
N/A

>  <Target> (38)
STAT

>  <Form> (38)
Free Base

>  <CAS> (38)
88495-63-0

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

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/06292109272D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1776    0.0000    0.0000 O   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  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
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  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
 13 14  1  0  0  0  0
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 10  5  1  1  0  0  0
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 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (39)
394

>  <Formula> (39)
C10H14N2O5

>  <MolWeight> (39)
242.22856

>  <Cat> (39)
S1651

>  <Name> (39)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (39)
N/A

>  <Target> (39)
Reverse Transcriptase

>  <Form> (39)
Free Base

>  <CAS> (39)
3424-98-4

>  <URL> (39)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/06292109272D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (40)
409

>  <Formula> (40)
C10H20N2S4

>  <MolWeight> (40)
296.5392

>  <Cat> (40)
S1680

>  <Name> (40)
Disulfiram (Antabuse)

>  <Synonyms> (40)
Antabuse, Antabus

>  <Target> (40)
Dehydrogenase

>  <Form> (40)
Free Base

>  <CAS> (40)
97-77-8

>  <URL> (40)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/06292109272D

 23 26  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
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    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 N   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
    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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    6.9927    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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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (41)
415

>  <Formula> (41)
C19H24N2O2

>  <MolWeight> (41)
312.40606

>  <Cat> (41)
S1691

>  <Name> (41)
Praziquantel (Biltricide)

>  <Synonyms> (41)
Droncit

>  <Target> (41)
Antifection

>  <Form> (41)
Free Base

>  <CAS> (41)
55268-74-1

>  <URL> (41)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/06292109272D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    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
  6  7  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  2  0  0  0  0
 12  8  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  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (42)
421

>  <Formula> (42)
C10H12N4O3

>  <MolWeight> (42)
236.22728

>  <Cat> (42)
S1702

>  <Name> (42)
Didanosine (Videx)

>  <Synonyms> (42)
Videx EC 

>  <Target> (42)
NULL

>  <Form> (42)
Free Base

>  <CAS> (42)
69655-05-6

>  <URL> (42)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/06292109272D

 15 16  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
    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 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
    3.6331    2.1000    0.0000 N   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
    0.0000    0.0024    0.0000 N   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
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  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
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (43)
424

>  <Formula> (43)
C8H11N3O3S

>  <MolWeight> (43)
229.25624

>  <Cat> (43)
S1706

>  <Name> (43)
Lamivudine (Epivir)

>  <Synonyms> (43)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (43)
Reverse Transcriptase

>  <Form> (43)
Free Base

>  <CAS> (43)
134678-17-4

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

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/06292109272D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  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
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (44)
431

>  <Formula> (44)
C20H32N5O8P

>  <MolWeight> (44)
501.470541

>  <Cat> (44)
S1718

>  <Name> (44)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (44)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (44)
Reverse Transcriptase

>  <Form> (44)
Free Base

>  <CAS> (44)
142340-99-6

>  <URL> (44)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/06292109272D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  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  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (45)
432

>  <Formula> (45)
C9H13N3O3

>  <MolWeight> (45)
211.21782

>  <Cat> (45)
S1719

>  <Name> (45)
Zalcitabine

>  <Synonyms> (45)
Hivid, Dideoxycytidine 

>  <Target> (45)
Reverse Transcriptase

>  <Form> (45)
Free Base

>  <CAS> (45)
7481-89-2

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/06292109272D

 30 33  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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    2.8076    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
  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  2  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  1  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (46)
438

>  <Formula> (46)
C22H30O5

>  <MolWeight> (46)
374.4706

>  <Cat> (46)
S1733

>  <Name> (46)
Methylprednisolone

>  <Synonyms> (46)
Medrol, Solu-Medrol, Medrone

>  <Target> (46)
Glucocorticoid Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
83-43-2

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/06292109272D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    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
  3  4  2  0  0  0  0
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 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (47)
445

>  <Formula> (47)
C15H14N4O

>  <MolWeight> (47)
266.29786

>  <Cat> (47)
S1742

>  <Name> (47)
Nevirapine (Viramune)

>  <Synonyms> (47)
Viramune, BI-RG 587

>  <Target> (47)
Reverse Transcriptase

>  <Form> (47)
Free Base

>  <CAS> (47)
129618-40-2

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/06292109272D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (48)
448

>  <Formula> (48)
C50H46CaF2N2O8

>  <MolWeight> (48)
880.9836464

>  <Cat> (48)
S1759

>  <Name> (48)
Pitavastatin calcium (Livalo)

>  <Synonyms> (48)
Livalo

>  <Target> (48)
HMG-CoA Reductase

>  <Form> (48)
Calcium salt

>  <CAS> (48)
147526-32-7

>  <URL> (48)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/06292109272D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (49)
454

>  <Formula> (49)
C22H24N2O9

>  <MolWeight> (49)
460.43396

>  <Cat> (49)
S1773

>  <Name> (49)
Oxytetracycline (Terramycin)

>  <Synonyms> (49)
Terramycin, Liquamycin

>  <Target> (49)
NULL

>  <Form> (49)
Free Base

>  <CAS> (49)
79-57-2

>  <URL> (49)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/06292109272D

 11 12  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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    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   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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  4  5  2  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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  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (50)
455

>  <Formula> (50)
C5H5N5S

>  <MolWeight> (50)
167.1917

>  <Cat> (50)
S1774

>  <Name> (50)
Thioguanine

>  <Synonyms> (50)
6-Thioguanine

>  <Target> (50)
Others

>  <Form> (50)
Free Base

>  <CAS> (50)
154-42-7

>  <URL> (50)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/06292109272D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (51)
458

>  <Formula> (51)
C10H11F3N2O5

>  <MolWeight> (51)
296.1999496

>  <Cat> (51)
S1778

>  <Name> (51)
Trifluridine (Viroptic)

>  <Synonyms> (51)
Viroptic, Trifluorothymidine

>  <Target> (51)
NULL

>  <Form> (51)
Free Base

>  <CAS> (51)
70-00-8

>  <URL> (51)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (52)
460

>  <Formula> (52)
C10H13N5O4

>  <MolWeight> (52)
267.24132

>  <Cat> (52)
S1784

>  <Name> (52)
Vidarabine (Vira-A)

>  <Synonyms> (52)
Vira-A

>  <Target> (52)
5-alpha Reductase 

>  <Form> (52)
Free Base

>  <CAS> (52)
5536-17-4

>  <URL> (52)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
Acyclovir.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (53)
469

>  <Formula> (53)
C8H11N5O3

>  <MolWeight> (53)
225.20464

>  <Cat> (53)
S1807

>  <Name> (53)
Acyclovir (Aciclovir)

>  <Synonyms> (53)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (53)
Antifection

>  <Form> (53)
Free Base

>  <CAS> (53)
59277-89-3 

>  <URL> (53)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
Baricitinib.cdx
csChFnd80/06292109272D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
472

>  <Formula> (54)
C16H17N7O2S

>  <MolWeight> (54)
371.41688

>  <Cat> (54)
S2851

>  <Name> (54)
Baricitinib (LY3009104)

>  <Synonyms> (54)
INCB 28050

>  <Target> (54)
JAK

>  <Form> (54)
Free Base

>  <CAS> (54)
1187594-09-7

>  <URL> (54)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
untitled.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (55)
496

>  <Formula> (55)
C23H23ClFNO5

>  <MolWeight> (55)
447.8838232

>  <Cat> (55)
S2001

>  <Name> (55)
Elvitegravir (GS-9137)

>  <Synonyms> (55)
N/A 

>  <Target> (55)
Integrase 

>  <Form> (55)
Free Base

>  <CAS> (55)
697761-98-1

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

$$$$
untitled.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (56)
497

>  <Formula> (56)
C29H41F2N5O

>  <MolWeight> (56)
513.6655464

>  <Cat> (56)
S2003

>  <Name> (56)
Maraviroc

>  <Synonyms> (56)
UK-427857, Celsentri 

>  <Target> (56)
CCR5 

>  <Form> (56)
Free Base

>  <CAS> (56)
376348-65-1

>  <URL> (56)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/06292109272D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (57)
498

>  <Formula> (57)
C20H21FN6O5

>  <MolWeight> (57)
444.4163432

>  <Cat> (57)
S2005

>  <Name> (57)
Raltegravir (MK-0518)

>  <Synonyms> (57)
Isentress 

>  <Target> (57)
Integrase

>  <Form> (57)
Free Base

>  <CAS> (57)
518048-05-0

>  <URL> (57)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
Xanthone.cdx
csChFnd80/06292109272D

 15 17  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
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M  END
>  <Mol_ID> (58)
514

>  <Formula> (58)
C13H8O2

>  <MolWeight> (58)
196.20142

>  <Cat> (58)
S2372

>  <Name> (58)
Xanthone (Genicide)

>  <Synonyms> (58)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (58)
Others

>  <Form> (58)
Free Base

>  <CAS> (58)
90-47-1 

>  <URL> (58)
http://www.selleckchem.com/products/Xanthone(Genicide).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/06292109272D

 64 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
518

>  <Formula> (59)
C42H65NO16

>  <MolWeight> (59)
839.9626

>  <Cat> (59)
S2376

>  <Name> (59)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (59)
AMGZ

>  <Target> (59)
Dehydrogenase

>  <Form> (59)
Glycyrrhizic acid salt

>  <CAS> (59)
1407-03-0

>  <URL> (59)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/06292109272D

 37 38  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (60)
536

>  <Formula> (60)
C22H28N2O11

>  <MolWeight> (60)
496.46452

>  <Cat> (60)
S2052

>  <Name> (60)
Oxytetracycline dihydrate

>  <Synonyms> (60)
N/A

>  <Target> (60)
Others

>  <Form> (60)
Dihydrate

>  <CAS> (60)
6153-64-6

>  <URL> (60)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/06292109272D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (61)
540

>  <Formula> (61)
C13H21ClN6O4

>  <MolWeight> (61)
360.79664

>  <Cat> (61)
S1876

>  <Name> (61)
Valaciclovir HCl

>  <Synonyms> (61)
N/A

>  <Target> (61)
Antifection

>  <Form> (61)
Hydrochloride

>  <CAS> (61)
124832-27-5 

>  <URL> (61)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$
YM201636.cdx
csChFnd80/06292109272D

 35 40  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (62)
557

>  <Formula> (62)
C25H21N7O3

>  <MolWeight> (62)
467.47934

>  <Cat> (62)
S1219

>  <Name> (62)
YM201636

>  <Synonyms> (62)
N/A

>  <Target> (62)
PI3K 

>  <Form> (62)
Free Base

>  <CAS> (62)
371942-69-7

>  <URL> (62)
http://www.selleckchem.com/products/ym201636.html

$$$$
MK-2048.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (63)
577

>  <Formula> (63)
C21H21ClFN5O4

>  <MolWeight> (63)
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>  <Cat> (63)
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>  <Name> (63)
MK-2048

>  <Synonyms> (63)
 N/A  

>  <Target> (63)
Integrase

>  <Form> (63)
Free Base

>  <CAS> (63)
869901-69-9

>  <URL> (63)
http://www.selleckchem.com/products/mk-2048.html

$$$$
Lonafarnib.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (64)
603

>  <Formula> (64)
C27H31Br2ClN4O2

>  <MolWeight> (64)
638.82164

>  <Cat> (64)
S2797

>  <Name> (64)
Lonafarnib (SCH66336)

>  <Synonyms> (64)
N/A 

>  <Target> (64)
Transferase

>  <Form> (64)
Free Base

>  <CAS> (64)
193275-84-2

>  <URL> (64)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (65)
611

>  <Formula> (65)
C38H54N6O11S

>  <MolWeight> (65)
802.93396

>  <Cat> (65)
S1457

>  <Name> (65)
Atazanavir sulfate

>  <Synonyms> (65)
BMS-232632-05, Reyataz 

>  <Target> (65)
HIV Protease

>  <Form> (65)
Sulfate

>  <CAS> (65)
229975-97-7

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

$$$$
Daunomycin HCL.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (66)
623

>  <Formula> (66)
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>  <MolWeight> (66)
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>  <Cat> (66)
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>  <Name> (66)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (66)
N/A 

>  <Target> (66)
Telomerase

>  <Form> (66)
Hydrochloride

>  <CAS> (66)
23541-50-6

>  <URL> (66)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Naringenin.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (67)
628

>  <Formula> (67)
C15H12O5

>  <MolWeight> (67)
272.25278

>  <Cat> (67)
S2394

>  <Name> (67)
Naringenin

>  <Synonyms> (67)
N/A

>  <Target> (67)
P450

>  <Form> (67)
Free Base

>  <CAS> (67)
480-41-1

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

$$$$
Roflumilast.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (68)
640

>  <Formula> (68)
C17H14Cl2F2N2O3

>  <MolWeight> (68)
403.2074664

>  <Cat> (68)
S2131

>  <Name> (68)
Roflumilast (Daxas)

>  <Synonyms> (68)
Daxas

>  <Target> (68)
PDE

>  <Form> (68)
Free Base

>  <CAS> (68)
162401-32-3

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

$$$$
Dexamethasone acetate.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (69)
644

>  <Formula> (69)
C24H31FO6

>  <MolWeight> (69)
434.4977432

>  <Cat> (69)
S3124

>  <Name> (69)
Dexamethasone acetate

>  <Synonyms> (69)
N/A

>  <Target> (69)
IL Receptor,Autophagy

>  <Form> (69)
Free Base

>  <CAS> (69)
1177-87-3

>  <URL> (69)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
ivermectin.cdx
csChFnd80/06292109272D

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Stromectol

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Antifection

>  <Form> (70)
Free Base

>  <CAS> (70)
70288-86-7

>  <URL> (70)
http://www.selleckchem.com/products/Ivermectin.html

$$$$
AZ 960.cdx
csChFnd80/06292109272D

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683

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S2214

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AZ 960

>  <Synonyms> (71)
N/A

>  <Target> (71)
JAK

>  <Form> (71)
Free Base

>  <CAS> (71)
905586-69-8

>  <URL> (71)
http://www.selleckchem.com/products/AZ-960.html

$$$$
(-)-Epigallocatechin gallate.cdx
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>  <Mol_ID> (72)
690

>  <Formula> (72)
C22H18O11

>  <MolWeight> (72)
458.37172

>  <Cat> (72)
S2250

>  <Name> (72)
(-)-Epigallocatechin gallate

>  <Synonyms> (72)
EGCG

>  <Target> (72)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (72)
Free Base

>  <CAS> (72)
989-51-5

>  <URL> (72)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (73)
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>  <Formula> (73)
C20H30O5

>  <MolWeight> (73)
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>  <Cat> (73)
S2261

>  <Name> (73)
Andrographolide

>  <Synonyms> (73)
N/A

>  <Target> (73)
NF-¦ÊB

>  <Form> (73)
Free Base

>  <CAS> (73)
5508-58-7

>  <URL> (73)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Baicalein.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (74)
701

>  <Formula> (74)
C15H10O5

>  <MolWeight> (74)
270.2369

>  <Cat> (74)
S2268

>  <Name> (74)
Baicalein

>  <Synonyms> (74)
N/A

>  <Target> (74)
P450

>  <Form> (74)
Free Base

>  <CAS> (74)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (75)
704

>  <Formula> (75)
C21H18O11

>  <MolWeight> (75)
446.36102

>  <Cat> (75)
S2269

>  <Name> (75)
Baicalin

>  <Synonyms> (75)
N/A

>  <Target> (75)
GABA Receptor

>  <Form> (75)
Free Base

>  <CAS> (75)
21967-41-9

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

$$$$

csChFnd80/06292109272D

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M  END
>  <Mol_ID> (76)
705

>  <Formula> (76)
C38H72N2O12

>  <MolWeight> (76)
748.98448

>  <Cat> (76)
s1835

>  <Name> (76)
Azithromycin

>  <Synonyms> (76)
CP-62993, XZ-450

>  <Target> (76)
autophagy

>  <Form> (76)
Free Base

>  <CAS> (76)
83905-01-5

>  <URL> (76)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bengenin.cdx
csChFnd80/06292109272D

 25 27  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> (77)
707

>  <Formula> (77)
C14H16O9

>  <MolWeight> (77)
328.27144

>  <Cat> (77)
S2270

>  <Name> (77)
Bergenin (Cuscutin)

>  <Synonyms> (77)
Cuscutin

>  <Target> (77)
Others

>  <Form> (77)
Free Base

>  <CAS> (77)
477-90-7

>  <URL> (77)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Chlorogenic acid.cdx
csChFnd80/06292109272D

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   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (78)
711

>  <Formula> (78)
C16H18O9

>  <MolWeight> (78)
354.30872

>  <Cat> (78)
S2280

>  <Name> (78)
Chlorogenic acid

>  <Synonyms> (78)
N/A

>  <Target> (78)
Others

>  <Form> (78)
Free Base

>  <CAS> (78)
327-97-9

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

$$$$
Emodin.cdx
csChFnd80/06292109272D

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    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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 10  2  1  0  0  0  0
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  6 17  2  0  0  0  0
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 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (79)
720

>  <Formula> (79)
C15H10O5

>  <MolWeight> (79)
270.2369

>  <Cat> (79)
S2295

>  <Name> (79)
Emodin

>  <Synonyms> (79)
N/A

>  <Target> (79)
Dehydrogenase

>  <Form> (79)
Free Base

>  <CAS> (79)
518-82-1

>  <URL> (79)
http://www.selleckchem.com/products/Emodin.html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/06292109272D

 61 67  0  0  0  0  0  0  0  0999 V2000
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    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (80)
726

>  <Formula> (80)
C42H62O16

>  <MolWeight> (80)
822.93208

>  <Cat> (80)
S2302

>  <Name> (80)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (80)
N/A

>  <Target> (80)
Others

>  <Form> (80)
Free Base

>  <CAS> (80)
1405-86-3

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

$$$$
Gramine.cdx
csChFnd80/06292109272D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (81)
727

>  <Formula> (81)
C11H14N2

>  <MolWeight> (81)
174.24226

>  <Cat> (81)
S2304

>  <Name> (81)
Gramine

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
Free Base

>  <CAS> (81)
87-52-5

>  <URL> (81)
http://www.selleckchem.com/products/Gramine.html

$$$$
Honokiol.cdx
csChFnd80/06292109272D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (82)
733

>  <Formula> (82)
C18H18O2

>  <MolWeight> (82)
266.33432

>  <Cat> (82)
S2310

>  <Name> (82)
Honokiol

>  <Synonyms> (82)
N/A

>  <Target> (82)
Akt, MEK

>  <Form> (82)
Free Base

>  <CAS> (82)
35354-74-6

>  <URL> (82)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Kaempferol.cdx
csChFnd80/06292109272D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
737

>  <Formula> (83)
C15H10O6

>  <MolWeight> (83)
286.2363

>  <Cat> (83)
S2314

>  <Name> (83)
Kaempferol

>  <Synonyms> (83)
N/A

>  <Target> (83)
Estrogen/progestogen Receptor modulator

>  <Form> (83)
Free Base

>  <CAS> (83)
520-18-3

>  <URL> (83)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/06292109272D

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 14 25  2  0  0  0  0
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M  END
>  <Mol_ID> (84)
740

>  <Formula> (84)
C26H30O8

>  <MolWeight> (84)
470.5116

>  <Cat> (84)
S2319

>  <Name> (84)
Limonin

>  <Synonyms> (84)
N/A

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
1180-71-8

>  <URL> (84)
http://www.selleckchem.com/products/Limonin.html

$$$$
Oleanolic Acid.cdx
csChFnd80/06292109272D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (85)
751

>  <Formula> (85)
C30H48O3

>  <MolWeight> (85)
456.70032

>  <Cat> (85)
S2334

>  <Name> (85)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (85)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (85)
Antifection

>  <Form> (85)
Free Base

>  <CAS> (85)
508-02-1

>  <URL> (85)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Osthole.cdx
csChFnd80/06292109272D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
754

>  <Formula> (86)
C15H16O3

>  <MolWeight> (86)
244.28574

>  <Cat> (86)
S2337

>  <Name> (86)
Osthole (Osthol)

>  <Synonyms> (86)
Osthol, Ostole, Ostol

>  <Target> (86)
Others

>  <Form> (86)
Free Base

>  <CAS> (86)
484-12-8

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

$$$$
Oxymatrine.cdx
csChFnd80/06292109272D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  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  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  5  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
 13  6  1  0  0  0  0
 11 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 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (87)
755

>  <Formula> (87)
C15H24N2O2

>  <MolWeight> (87)
264.36326

>  <Cat> (87)
S2338

>  <Name> (87)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (87)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (87)
Others

>  <Form> (87)
Free Base

>  <CAS> (87)
16837-52-8 

>  <URL> (87)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Rutin DAB10.cdx
csChFnd80/06292109272D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  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
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    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    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  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  2  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
 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 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  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 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 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
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (88)
764

>  <Formula> (88)
C27H30O16

>  <MolWeight> (88)
610.5175

>  <Cat> (88)
S2350

>  <Name> (88)
Rutin (Rutoside)

>  <Synonyms> (88)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (88)
NULL

>  <Form> (88)
Free Base

>  <CAS> (88)
153-18-4

>  <URL> (88)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Dihydromyricetin.cdx
csChFnd80/06292109272D

 23 25  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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    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
  4  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  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (89)
767

>  <Formula> (89)
C15H12O8

>  <MolWeight> (89)
320.25098

>  <Cat> (89)
S2399

>  <Name> (89)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (89)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (89)
Others

>  <Form> (89)
Free Base

>  <CAS> (89)
27200-12-0

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/06292109272D

 19 20  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 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
    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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.7000    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
  8  9  2  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
 11 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  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (90)
769

>  <Formula> (90)
C15H12O4

>  <MolWeight> (90)
256.25338

>  <Cat> (90)
S2404

>  <Name> (90)
Isoliquiritigenin

>  <Synonyms> (90)
N/A

>  <Target> (90)
Others

>  <Form> (90)
Free Base

>  <CAS> (90)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/06292109272D

 22 25  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    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
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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
  8 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  9  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 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (91)
770

>  <Formula> (91)
C15H22N2O

>  <MolWeight> (91)
246.34798

>  <Cat> (91)
S2405

>  <Name> (91)
Sophocarpine

>  <Synonyms> (91)
N/A

>  <Target> (91)
Others

>  <Form> (91)
Free Base

>  <CAS> (91)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/06292109272D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
771

>  <Formula> (92)
C15H10O4

>  <MolWeight> (92)
254.2375

>  <Cat> (92)
S2406

>  <Name> (92)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (92)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (92)
EGFR, mTOR

>  <Form> (92)
Free Base

>  <CAS> (92)
481-74-3

>  <URL> (92)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Amantadine HCl.cdx
csChFnd80/06292109272D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
773

>  <Formula> (93)
C10H18ClN

>  <MolWeight> (93)
187.70962

>  <Cat> (93)
S2451

>  <Name> (93)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (93)
Symmetrel

>  <Target> (93)
Dopamine Receptor

>  <Form> (93)
Hydrochloride

>  <CAS> (93)
665-66-7

>  <URL> (93)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Famciclovir.cdx
csChFnd80/06292109272D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (94)
786

>  <Formula> (94)
C14H19N5O4

>  <MolWeight> (94)
321.33176

>  <Cat> (94)
S2467

>  <Name> (94)
Famciclovir (Famvir)

>  <Synonyms> (94)
Famvir

>  <Target> (94)
Antifection

>  <Form> (94)
Free Base

>  <CAS> (94)
104227-87-4

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

$$$$
Imatinib.cdx
csChFnd80/06292109272D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (95)
790

>  <Formula> (95)
C29H31N7O

>  <MolWeight> (95)
493.60274

>  <Cat> (95)
S2475

>  <Name> (95)
Imatinib (STI571) 

>  <Synonyms> (95)
STI571, Glivec

>  <Form> (95)
Free Base

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

>  <URL> (95)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$

csChFnd80/06292109272D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
802

>  <Formula> (96)
C22H30Cl2N4O6

>  <MolWeight> (96)
517.4028

>  <Cat> (96)
S2485

>  <Name> (96)
Mitoxantrone 2HCl

>  <Synonyms> (96)
NSC-301739

>  <Target> (96)
Topoisomerase

>  <Form> (96)
Dihydrochloride

>  <CAS> (96)
70476-82-3

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

$$$$
Moroxydine HCl.cdx
csChFnd80/06292109272D

 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 O   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 N   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
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   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
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    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
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (97)
803

>  <Formula> (97)
C6H14ClN5O

>  <MolWeight> (97)
207.66126

>  <Cat> (97)
S2486

>  <Name> (97)
Moroxydine HCl

>  <Synonyms> (97)
N/A

>  <Target> (97)
Antifection

>  <Form> (97)
Hydrochloride

>  <CAS> (97)
3160-91-6

>  <URL> (97)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/06292109272D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (98)
804

>  <Formula> (98)
C17H20O6

>  <MolWeight> (98)
320.3371

>  <Cat> (98)
S2487

>  <Name> (98)
Mycophenolic acid

>  <Synonyms> (98)
Mycophenolate, RS-61443

>  <Target> (98)
Dehydrogenase

>  <Form> (98)
Free Base

>  <CAS> (98)
24280-93-1

>  <URL> (98)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Ribavirin.cdx
csChFnd80/06292109272D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    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
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  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  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (99)
815

>  <Formula> (99)
C8H12N4O5

>  <MolWeight> (99)
244.20468

>  <Cat> (99)
S2504

>  <Name> (99)
Ribavirin (Copegus)

>  <Synonyms> (99)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (99)
Antifection

>  <Form> (99)
Free Base

>  <CAS> (99)
36791-04-5

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

$$$$
Sulfadoxine.cdx
csChFnd80/06292109272D

 21 22  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 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
    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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    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
  5  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  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  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (100)
820

>  <Formula> (100)
C12H14N4O4S

>  <MolWeight> (100)
310.32896

>  <Cat> (100)
S2511

>  <Name> (100)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (100)
Sulphadoxine

>  <Target> (100)
Antifection

>  <Form> (100)
Free Base

>  <CAS> (100)
2447-57-6

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

$$$$
Phenytoin sodium.cdx
csChFnd80/06292109272D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    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  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 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
 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (101)
827

>  <Formula> (101)
C15H11N2NaO2

>  <MolWeight> (101)
274.24981

>  <Cat> (101)
S2524

>  <Name> (101)
Phenytoin sodium (Dilantin)

>  <Synonyms> (101)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (101)
Sodium Channel

>  <Form> (101)
Sodium Salt

>  <CAS> (101)
630-93-3

>  <URL> (101)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/06292109272D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   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
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    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
    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
  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
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  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  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  8  1  0  0  0  0
M  END
>  <Mol_ID> (102)
828

>  <Formula> (102)
C15H12N2O2

>  <MolWeight> (102)
252.26798

>  <Cat> (102)
S2525

>  <Name> (102)
Phenytoin (Lepitoin)

>  <Synonyms> (102)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (102)
Sodium Channel

>  <Form> (102)
Free Base

>  <CAS> (102)
57-41-0

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

$$$$
CP-690550 citrate.cdx
csChFnd80/06292109272D

 36 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (103)
841

>  <Formula> (103)
C22H28N6O8

>  <MolWeight> (103)
504.49312

>  <Cat> (103)
S5001

>  <Name> (103)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (103)
N/A 

>  <Target> (103)
JAK

>  <Form> (103)
Citrate

>  <CAS> (103)
540737-29-9

>  <URL> (103)
http://www.selleckchem.com/products/CP-690550.html

$$$$
BMS806.cdx
csChFnd80/06292109272D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
877

>  <Formula> (104)
C22H22N4O4

>  <MolWeight> (104)
406.43448

>  <Cat> (104)
S2632

>  <Name> (104)
BMS-806 (BMS 378806)

>  <Synonyms> (104)
N/A 

>  <Target> (104)
gp120/CD4

>  <Form> (104)
Free Base

>  <CAS> (104)
357263-13-9 

>  <URL> (104)
http://www.selleckchem.com/products/bms806.html

$$$$
GSK1349572.cdx
csChFnd80/06292109272D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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 29 23  1  0  0  0  0
 29 30  1  6  0  0  0
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M  END
>  <Mol_ID> (105)
887

>  <Formula> (105)
C20H19F2N3O5

>  <MolWeight> (105)
419.3787664

>  <Cat> (105)
S2667

>  <Name> (105)
Dolutegravir (GSK1349572)

>  <Synonyms> (105)
S/GSK1349572

>  <Target> (105)
Integrase

>  <Form> (105)
Free Base

>  <CAS> (105)
1051375-16-6

>  <URL> (105)
http://www.selleckchem.com/products/s-gsk1349572.html

$$$$
Curcumin.cdx
csChFnd80/06292109272D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 12 18  2  0  0  0  0
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M  END
>  <Mol_ID> (106)
907

>  <Formula> (106)
C21H20O6

>  <MolWeight> (106)
368.3799

>  <Cat> (106)
S1848

>  <Name> (106)
Curcumin

>  <Synonyms> (106)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (106)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (106)
Free Base

>  <CAS> (106)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/06292109272D

 10  9  0  0  0  0  0  0  0  0999 V2000
    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
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M  END
>  <Mol_ID> (107)
911

>  <Formula> (107)
C6H8O4

>  <MolWeight> (107)
144.12532

>  <Cat> (107)
S2586

>  <Name> (107)
Dimethyl Fumarate

>  <Synonyms> (107)
N/A

>  <Target> (107)
Others

>  <Form> (107)
Free Base

>  <CAS> (107)
624-49-7

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

$$$$
Geldanamycin.cdx
csChFnd80/06292109272D

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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (108)
922

>  <Formula> (108)
C29H40N2O9

>  <MolWeight> (108)
560.6359

>  <Cat> (108)
S2713

>  <Name> (108)
Geldanamycin

>  <Synonyms> (108)
N/A

>  <Target> (108)
HSP

>  <Form> (108)
Free Base

>  <CAS> (108)
30562-34-6

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/06292109272D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
944

>  <Formula> (109)
C21H21Cl2NO5

>  <MolWeight> (109)
438.30114

>  <Cat> (109)
S2679

>  <Name> (109)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (109)
N/A

>  <Target> (109)
CDK

>  <Form> (109)
Hydrochloride

>  <CAS> (109)
131740-09-5

>  <URL> (109)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
SB415286.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (110)
947

>  <Formula> (110)
C16H10ClN3O5

>  <MolWeight> (110)
359.7207

>  <Cat> (110)
S2729

>  <Name> (110)
SB 415286

>  <Synonyms> (110)
N/A

>  <Target> (110)
GSK-3

>  <Form> (110)
Free Base

>  <CAS> (110)
264218-23-7

>  <URL> (110)
http://www.selleckchem.com/products/sb-415286.html

$$$$
AG-1478.cdx
csChFnd80/06292109272D

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>  <Mol_ID> (111)
959

>  <Formula> (111)
C16H14ClN3O2

>  <MolWeight> (111)
315.75426

>  <Cat> (111)
S2728

>  <Name> (111)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (111)
Tyrphostin AG-1478

>  <Target> (111)
EGFR

>  <Form> (111)
Free Base

>  <CAS> (111)
153436-53-4

>  <URL> (111)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Fluticasone propionate.cdx
csChFnd80/06292109272D

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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (112)
965

>  <Formula> (112)
C25H31F3O5S

>  <MolWeight> (112)
500.5708496

>  <Cat> (112)
S1992

>  <Name> (112)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (112)
N/A 

>  <Target> (112)
Glucocorticoid Receptor

>  <Form> (112)
Free Base

>  <CAS> (112)
80474-14-2

>  <URL> (112)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Ganciclovir.cdx
csChFnd80/06292109272D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
980

>  <Formula> (113)
C9H13N5O4

>  <MolWeight> (113)
255.23062

>  <Cat> (113)
S1878

>  <Name> (113)
Ganciclovir

>  <Synonyms> (113)
Cytovene

>  <Target> (113)
Antifection

>  <Form> (113)
Free Base

>  <CAS> (113)
82410-32-0

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

$$$$
Zidovudine.cdx
csChFnd80/06292109272D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (114)
1000

>  <Formula> (114)
C10H13N5O4

>  <MolWeight> (114)
267.24132

>  <Cat> (114)
S2579

>  <Name> (114)
Zidovudine (Retrovir)

>  <Synonyms> (114)
azidothymidine

>  <Target> (114)
Reverse Transcriptase

>  <Form> (114)
Free Base

>  <CAS> (114)
30516-87-1

>  <URL> (114)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Geniposide.cdx
csChFnd80/06292109272D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  1  0  0  0
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 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 18 10  1  0  0  0  0
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 18 28  1  1  0  0  0
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M  END
>  <Mol_ID> (115)
1004

>  <Formula> (115)
C17H24O10

>  <MolWeight> (115)
388.36646

>  <Cat> (115)
S2411

>  <Name> (115)
Geniposide

>  <Synonyms> (115)
N/A

>  <Target> (115)
Others

>  <Form> (115)
Free Base

>  <CAS> (115)
24512-63-8

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

$$$$
Entecavir hydrate.cdx
csChFnd80/06292109272D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (116)
1027

>  <Formula> (116)
C12H17N5O4

>  <MolWeight> (116)
295.29448

>  <Cat> (116)
S1252

>  <Name> (116)
Entecavir hydrate

>  <Synonyms> (116)
Baraclude 

>  <Target> (116)
Reverse Transcriptase

>  <Form> (116)
Hydrate

>  <CAS> (116)
209216-23-9

>  <URL> (116)
http://www.selleckchem.com/products/Entecavir.html

$$$$
Sodium salicylate.cdx
csChFnd80/06292109272D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    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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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (117)
1036

>  <Formula> (117)
C7H6NaO3

>  <MolWeight> (117)
161.11051

>  <Cat> (117)
S3137

>  <Name> (117)
Sodium salicylate

>  <Synonyms> (117)
N/A 

>  <Target> (117)
NF-¦ÊB

>  <Form> (117)
sodium salt

>  <CAS> (117)
54-21-7

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

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/06292109272D

 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
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8629    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
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (118)
1056

>  <Formula> (118)
C21H26Cl2F3N3S

>  <MolWeight> (118)
480.4174496

>  <Cat> (118)
S3201

>  <Name> (118)
Trifluoperazine 2HCl

>  <Synonyms> (118)
 N/A 

>  <Target> (118)
Dopamine Receptor

>  <Form> (118)
Dihydrochlorid

>  <CAS> (118)
440-17-5

>  <URL> (118)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Tideglusib.cdx
csChFnd80/06292109272D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    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  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
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 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
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  4  8  1  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 20  1  0  0  0  0
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 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (119)
1068

>  <Formula> (119)
C19H14N2O2S

>  <MolWeight> (119)
334.39166

>  <Cat> (119)
S2823

>  <Name> (119)
Tideglusib

>  <Synonyms> (119)
N/A 

>  <Target> (119)
GSK-3

>  <Form> (119)
Free Base

>  <CAS> (119)
865854-05-3 

>  <URL> (119)
http://www.selleckchem.com/products/tideglusib.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/06292109272D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (120)
1072

>  <Formula> (120)
C40H57N5O7

>  <MolWeight> (120)
719.90988

>  <Cat> (120)
S2853

>  <Name> (120)
Carfilzomib (PR-171)

>  <Synonyms> (120)
N/A 

>  <Target> (120)
Proteasome

>  <Form> (120)
Free Base

>  <CAS> (120)
868540-17-4

>  <URL> (120)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/06292109272D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
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  9  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (121)
1084

>  <Formula> (121)
C9H12ClN3O4

>  <MolWeight> (121)
261.66228

>  <Cat> (121)
S1973

>  <Name> (121)
Cyclocytidine HCl

>  <Synonyms> (121)
N/A 

>  <Target> (121)
DNA/RNA Synthesis

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
10212-25-6

>  <URL> (121)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/06292109272D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3555    5.2500    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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  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
 13 14  1  0  0  0  0
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  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  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 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (122)
1095

>  <Formula> (122)
C22H32Cl4N10

>  <MolWeight> (122)
578.36848

>  <Cat> (122)
S3067

>  <Name> (122)
Chlorhexidine HCl

>  <Synonyms> (122)
N/A

>  <Target> (122)
Antifection

>  <Form> (122)
Dihydrochlorid

>  <CAS> (122)
3697-42-5

>  <URL> (122)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/06292109272D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (123)
1105

>  <Formula> (123)
CNa3O5P

>  <MolWeight> (123)
191.950771

>  <Cat> (123)
S3076

>  <Name> (123)
Foscarnet Sodium

>  <Synonyms> (123)
N/A

>  <Target> (123)
Reverse Transcriptase

>  <Form> (123)
Sodium

>  <CAS> (123)
63585-09-1
63585-09-1

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

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/06292109272D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (124)
1110

>  <Formula> (124)
C22H19ClO3

>  <MolWeight> (124)
366.83746

>  <Cat> (124)
S3079

>  <Name> (124)
Atovaquone (Atavaquone)

>  <Synonyms> (124)
N/A

>  <Target> (124)
Antifection

>  <Form> (124)
Free Base

>  <CAS> (124)
95233-18-4

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

$$$$
etravirine (TMC125).cdx
csChFnd80/06292109272D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    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
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  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
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M  END
>  <Mol_ID> (125)
1111

>  <Formula> (125)
C20H15BrN6O

>  <MolWeight> (125)
435.2767

>  <Cat> (125)
S3080

>  <Name> (125)
Etravirine (TMC125)

>  <Synonyms> (125)
N/A

>  <Target> (125)
Reverse Transcriptase

>  <Form> (125)
Free Base

>  <CAS> (125)
269055-15-4

>  <URL> (125)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
Camostat mesilate.cdx
csChFnd80/06292109272D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (126)
1114

>  <Formula> (126)
C21H26N4O8S

>  <MolWeight> (126)
494.51814

>  <Cat> (126)
S2874

>  <Name> (126)
Camostat Mesilate (FOY-305)

>  <Synonyms> (126)
N/A

>  <Target> (126)
HCV Protease

>  <Form> (126)
Mesilate

>  <CAS> (126)
59721-29-8

>  <URL> (126)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Guanosine.cdx
csChFnd80/06292109272D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    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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 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (127)
1118

>  <Formula> (127)
C10H13N5O5

>  <MolWeight> (127)
283.24072

>  <Cat> (127)
S2439

>  <Name> (127)
Guanosine

>  <Synonyms> (127)
N/A

>  <Target> (127)
Others

>  <Form> (127)
Free base

>  <CAS> (127)
118-00-3

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

$$$$
Betulinic acid.cdx
csChFnd80/06292109272D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
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 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
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 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
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 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (128)
1123

>  <Formula> (128)
C30H48O3

>  <MolWeight> (128)
456.70032

>  <Cat> (128)
S3603

>  <Name> (128)
Betulinic acid

>  <Target> (128)
N/A

>  <Form> (128)
Free Base

>  <CAS> (128)
472-15-1

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

$$$$
Tyrphostin AG 17.cdx
csChFnd80/06292109272D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  3  0  0  0  0
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  9 20  1  0  0  0  0
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M  END
>  <Mol_ID> (129)
1133

>  <Formula> (129)
C18H22N2O

>  <MolWeight> (129)
282.38008

>  <Cat> (129)
S2895

>  <Name> (129)
Tyrphostin 9 (SF 6847)

>  <Synonyms> (129)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (129)
EGFR

>  <Form> (129)
Free Base

>  <CAS> (129)
10537-47-0

>  <URL> (129)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
Dapivirine.cdx
csChFnd80/06292109272D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
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 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
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 18  9  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (130)
1156

>  <Formula> (130)
C20H19N5

>  <MolWeight> (130)
329.39836

>  <Cat> (130)
S2914

>  <Name> (130)
Dapivirine (TMC120)

>  <Synonyms> (130)
N/A

>  <Target> (130)
Reverse Transcriptase

>  <Form> (130)
Free Base

>  <CAS> (130)
244767-67-7

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

$$$$
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137975-06-5

>  <URL> (131)
http://www.selleckchem.com/products/salubrinal.html

$$$$
TDZD-8.cdx
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C10H10N2O2S

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TDZD-8

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N/A

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GSK-3

>  <Form> (132)
Free Base

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327036-89-5 

>  <URL> (132)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/06292109272D

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C14H12O3S

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Suprofen (Profenal)

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Profenal, Topalgic, Suprol

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COX

>  <Form> (133)
Free Base

>  <CAS> (133)
40828-46-4

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

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/06292109272D

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C43H75NO16

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>  <Cat> (134)
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>  <Name> (134)
Erythromycin Ethylsuccinate

>  <Synonyms> (134)
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>  <Target> (134)
Antifection

>  <Form> (134)
Free Base

>  <CAS> (134)
1264-62-6

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

$$$$
Rimantadine.cdx
csChFnd80/06292109272D

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    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    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
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  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (135)
1188

>  <Formula> (135)
C12H21N

>  <MolWeight> (135)
179.30184

>  <Cat> (135)
S1964

>  <Name> (135)
Rimantadine (Flumadine)

>  <Synonyms> (135)
N/A

>  <Target> (135)
Antifection

>  <Form> (135)
Free Base

>  <CAS> (135)
13392-28-4

>  <URL> (135)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/06292109272D

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    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    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
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (136)
1194

>  <Formula> (136)
C14H21Br2ClN2

>  <MolWeight> (136)
412.59094

>  <Cat> (136)
S2060

>  <Name> (136)
Bromhexine HCl

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
HCl

>  <CAS> (136)
611-75-6

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

$$$$
Mecarbinate.cdx
csChFnd80/06292109272D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (137)
1201

>  <Formula> (137)
C13H15NO3

>  <MolWeight> (137)
233.2631

>  <Cat> (137)
S2074

>  <Name> (137)
Mecarbinate

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
15574-49-9

>  <URL> (137)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/06292109272D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
1205

>  <Formula> (138)
C27H35ClN2O7

>  <MolWeight> (138)
535.029

>  <Cat> (138)
S2079

>  <Name> (138)
Moexipril HCl

>  <Synonyms> (138)
N/A

>  <Target> (138)
RAAS

>  <Form> (138)
Hydrochloride

>  <CAS> (138)
82586-52-5

>  <URL> (138)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
LORELCO (probucol).cdx
csChFnd80/06292109272D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
1219

>  <Formula> (139)
C31H48O2S2

>  <MolWeight> (139)
516.84162

>  <Cat> (139)
S2119

>  <Name> (139)
Probucol

>  <Synonyms> (139)
N/A

>  <Target> (139)
Others

>  <Form> (139)
Free Base

>  <CAS> (139)
23288-49-5

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

$$$$
Arbidol hydrochloride.cdx
csChFnd80/06292109272D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
1220

>  <Formula> (140)
C22H26BrClN2O3S

>  <MolWeight> (140)
513.87544

>  <Cat> (140)
S2120

>  <Name> (140)
Arbidol HCl

>  <Synonyms> (140)
N/A

>  <Target> (140)
Antifection

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
131707-23-8

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

$$$$
Clevudine.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (141)
1231

>  <Formula> (141)
C10H13FN2O5

>  <MolWeight> (141)
260.2190232

>  <Cat> (141)
S3001

>  <Name> (141)
Clevudine (Levovir)

>  <Synonyms> (141)
N/A

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
163252-36-6

>  <URL> (141)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
aspirin.cdx
csChFnd80/06292109272D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (142)
1235

>  <Formula> (142)
C9H8O4

>  <MolWeight> (142)
180.15742

>  <Cat> (142)
S3017

>  <Name> (142)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (142)
N/A

>  <Target> (142)
COX

>  <Form> (142)
Free Base

>  <CAS> (142)
50-78-2

>  <URL> (142)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (143)
1237

>  <Formula> (143)
C25H35N3O6S

>  <MolWeight> (143)
505.6269

>  <Cat> (143)
S1639

>  <Name> (143)
Amprenavir (Agenerase)

>  <Synonyms> (143)
Agenerase

>  <Target> (143)
HIV Protease

>  <Form> (143)
Free Base

>  <CAS> (143)
161814-49-9

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (144)
1238

>  <Formula> (144)
C29H43N3O8S

>  <MolWeight> (144)
593.73202

>  <Cat> (144)
S1620

>  <Name> (144)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (144)
Prezista, TMC114

>  <Target> (144)
HIV Protease

>  <Form> (144)
Ethanolate

>  <CAS> (144)
635728-49-3

>  <URL> (144)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
GNF-2.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (145)
1244

>  <Formula> (145)
C18H13F3N4O2

>  <MolWeight> (145)
374.3166296

>  <Cat> (145)
S2899

>  <Name> (145)
GNF-2

>  <Synonyms> (145)
N/A

>  <Target> (145)
Bcr-Abl

>  <Form> (145)
Free Base

>  <CAS> (145)
778270-11-4

>  <URL> (145)
http://www.selleckchem.com/products/gnf-2.html

$$$$
N6-methyladenosine.cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (146)
1246

>  <Formula> (146)
C11H15N5O4

>  <MolWeight> (146)
281.2679

>  <Cat> (146)
S3190

>  <Name> (146)
N6-methyladenosine (m6A)

>  <Synonyms> (146)
NSC-29409

>  <Target> (146)
Others

>  <Form> (146)
Free Base

>  <CAS> (146)
1867-73-8

>  <URL> (146)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/06292109272D

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M  END
>  <Mol_ID> (147)
1257

>  <Formula> (147)
C40H53N7O5S2

>  <MolWeight> (147)
776.02272

>  <Cat> (147)
S2900

>  <Name> (147)
Cobicistat (GS-9350)

>  <Synonyms> (147)
N/A

>  <Target> (147)
P450 (e.g. CYP17)

>  <Form> (147)
Free Base

>  <CAS> (147)
1004316-88-4

>  <URL> (147)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/06292109272D

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  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (148)
1273

>  <Formula> (148)
C13H19NO4S

>  <MolWeight> (148)
285.35926

>  <Cat> (148)
S4022

>  <Name> (148)
Probenecid (Benemid) 

>  <Synonyms> (148)
Probalan

>  <Target> (148)
TRPV

>  <Form> (148)
Free Base

>  <CAS> (148)
57-66-9

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

$$$$
sennoside A.cdx
csChFnd80/06292109272D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
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 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
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 43 47  1  0  0  0  0
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 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
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 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
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 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (149)
1275

>  <Formula> (149)
C42H38O20

>  <MolWeight> (149)
862.73912

>  <Cat> (149)
S4033

>  <Name> (149)
Sennoside A

>  <Synonyms> (149)
N/A

>  <Target> (149)
Others

>  <Form> (149)
Free Base

>  <CAS> (149)
81-27-6

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

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/06292109272D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.7869    0.0000    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  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
 10 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (150)
1317

>  <Formula> (150)
C14H25ClN6O5

>  <MolWeight> (150)
392.8385

>  <Cat> (150)
S4050

>  <Name> (150)
Valganciclovir Hydrochloride

>  <Synonyms> (150)
N/A

>  <Target> (150)
Antifection

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
175865-59-5

>  <URL> (150)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/06292109272D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  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
 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
M  END
>  <Mol_ID> (151)
1348

>  <Formula> (151)
C21H38ClN

>  <MolWeight> (151)
339.98612

>  <Cat> (151)
S4172

>  <Name> (151)
Cetylpyridinium Chloride

>  <Synonyms> (151)
N/A

>  <Target> (151)
Antifection

>  <Form> (151)
Chloride

>  <CAS> (151)
123-03-5

>  <URL> (151)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Coumarin.cdx
csChFnd80/06292109282D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (152)
1359

>  <Formula> (152)
C9H6O2

>  <MolWeight> (152)
146.14274

>  <Cat> (152)
S4170

>  <Name> (152)
Coumarin

>  <Synonyms> (152)
N/A

>  <Target> (152)
PARP

>  <Form> (152)
Free Base

>  <CAS> (152)
91-64-5

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

$$$$
Penciclovir.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (153)
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C10H15N5O3

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Penciclovir

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N/A

>  <Target> (153)
Antifection

>  <Form> (153)
Free Base

>  <CAS> (153)
39809-25-1

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

$$$$
Salicylanilide.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (154)
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C13H11NO2

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S4187

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Salicylanilide

>  <Synonyms> (154)
N/A

>  <Target> (154)
Reverse Transcriptase

>  <Form> (154)
Free Base

>  <CAS> (154)
87-17-2

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

$$$$
Aminothiazole.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (155)
1380

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C3H4N2S

>  <MolWeight> (155)
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S4198

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Aminothiazole

>  <Synonyms> (155)
N/A

>  <Target> (155)
Antifection

>  <Form> (155)
Free Base

>  <CAS> (155)
96-50-4

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

$$$$
Cepharanthine.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (156)
1385

>  <Formula> (156)
C37H38N2O6

>  <MolWeight> (156)
606.70742

>  <Cat> (156)
S4238

>  <Name> (156)
Cepharanthine

>  <Synonyms> (156)
N/A

>  <Target> (156)
TNF-alpha

>  <Form> (156)
Free Base

>  <CAS> (156)
481-49-2

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

$$$$
Aloe-emodin.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (157)
1458

>  <Formula> (157)
C15H10O5

>  <MolWeight> (157)
270.2369

>  <Cat> (157)
S2259

>  <Name> (157)
Aloe-emodin

>  <Synonyms> (157)
N/A

>  <Target> (157)
Antifection

>  <Form> (157)
Free Base

>  <CAS> (157)
481-72-1

>  <URL> (157)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/06292109282D

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Free Base

>  <CAS> (158)
552-66-9

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

$$$$
untitled.cdx
csChFnd80/06292109282D

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C13H16N6O4

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S1117

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Triciribine

>  <Synonyms> (159)
N/A

>  <Target> (159)
Akt

>  <Form> (159)
Free Base

>  <CAS> (159)
35943-35-2

>  <URL> (159)
http://www.selleckchem.com/products/Triciribine.html

$$$$
oxethazaine.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (160)
1466

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C28H41N3O3

>  <MolWeight> (160)
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>  <Cat> (160)
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>  <Name> (160)
oxethazaine

>  <Synonyms> (160)
Oxethacaine

>  <Target> (160)
Others

>  <Form> (160)
Free Base

>  <CAS> (160)
126-27-2

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

$$$$
Emtricitabine.cdx
csChFnd80/06292109282D

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C8H10FN3O3S

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Atripla

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Reverse Transcriptase

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143491-57-0

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

$$$$
Idoxuridine.cdx
csChFnd80/06292109282D

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C9H11IN2O5

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Idoxuridin

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>  <Form> (162)
Free Base

>  <CAS> (162)
54-42-2

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

$$$$
Rifampin.cdx
csChFnd80/06292109282D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (163)
1476

>  <Formula> (163)
C43H58N4O12

>  <MolWeight> (163)
822.94022

>  <Cat> (163)
S1764

>  <Name> (163)
Rifampin

>  <Synonyms> (163)
Rifampicin

>  <Target> (163)
DNA/RNA Synthesis

>  <Form> (163)
Free Base

>  <CAS> (163)
13292-46-1

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (164)
1486

>  <Formula> (164)
C22H29FN3O9P

>  <MolWeight> (164)
529.4525242

>  <Cat> (164)
S2794

>  <Name> (164)
Sofosbuvir(PSI-7977)

>  <Synonyms> (164)
N/A

>  <Target> (164)
DNA/RNA Synthesis

>  <Form> (164)
Free Base

>  <CAS> (164)
1190307-88-0

>  <URL> (164)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (165)
1494

>  <Formula> (165)
C36H53N7O6

>  <MolWeight> (165)
679.84932

>  <Cat> (165)
S1538

>  <Name> (165)
Telaprevir (VX-950)

>  <Synonyms> (165)
LY-570310, MP-424

>  <Target> (165)
HCV Protease

>  <Form> (165)
Free Base

>  <CAS> (165)
402957-28-2

>  <URL> (165)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/06292109282D

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>  <Mol_ID> (166)
1507

>  <Formula> (166)
C33H49N3O7S2

>  <MolWeight> (166)
663.88806

>  <Cat> (166)
S4282

>  <Name> (166)
Nelfinavir Mesylate

>  <Synonyms> (166)
N/A

>  <Target> (166)
HIV Protease

>  <Form> (166)
Mesylate

>  <CAS> (166)
159989-65-8

>  <URL> (166)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (167)
1526

>  <Formula> (167)
C27H31ClN2O6S

>  <MolWeight> (167)
547.06284

>  <Cat> (167)
S3037

>  <Name> (167)
Bepotastine Besilate

>  <Synonyms> (167)
N/A

>  <Target> (167)
Histamine Receptor

>  <Form> (167)
Besilate salt

>  <CAS> (167)
190786-44-8

>  <URL> (167)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (168)
1535

>  <Formula> (168)
C44H54CaF2N6O12S2

>  <MolWeight> (168)
1001.1373664

>  <Cat> (168)
S2169

>  <Name> (168)
Rosuvastatin Calcium

>  <Synonyms> (168)
ZD4522

>  <Target> (168)
HMG-CoA Reductase

>  <Form> (168)
Calcium salt

>  <CAS> (168)
147098-20-2

>  <URL> (168)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/06292109282D

 29 32  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> (169)
1562

>  <Formula> (169)
C21H20ClNO5

>  <MolWeight> (169)
401.8402

>  <Cat> (169)
S1230

>  <Name> (169)
Flavopiridol (Alvocidib)

>  <Synonyms> (169)
NSC 649890 HCl,HMR-1275

>  <Target> (169)
CDK

>  <Form> (169)
Free Base

>  <CAS> (169)
146426-40-6

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

$$$$
Chloroxylenol.cdx
csChFnd80/06292109282D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (170)
1568

>  <Formula> (170)
C8H9ClO

>  <MolWeight> (170)
156.60946

>  <Cat> (170)
S4518

>  <Name> (170)
Chloroxylenol

>  <Synonyms> (170)
N/A

>  <Target> (170)
Antifection

>  <Form> (170)
Free Base

>  <CAS> (170)
88-04-0

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

$$$$
Danthron.cdx
csChFnd80/06292109282D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (171)
1594

>  <Formula> (171)
C14H8O4

>  <MolWeight> (171)
240.21092

>  <Cat> (171)
S4561

>  <Name> (171)
Danthron

>  <Synonyms> (171)
chrysazin, Antrapurol

>  <Target> (171)
Others

>  <Form> (171)
Free Base

>  <CAS> (171)
117-10-2

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

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/06292109282D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
1651

>  <Formula> (172)
C20H37NaO7S

>  <MolWeight> (172)
444.55835

>  <Cat> (172)
S4588

>  <Name> (172)
Docusate Sodium

>  <Synonyms> (172)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (172)
Opioid Receptor

>  <Form> (172)
sodium salt

>  <CAS> (172)
577-11-7

>  <URL> (172)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$

csChFnd80/06292109282D

 35 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
1668

>  <Formula> (173)
C20H29N2NaO11S

>  <MolWeight> (173)
528.50583

>  <Cat> (173)
S4666

>  <Name> (173)
Sivelestat sodium tetrahydrate

>  <Synonyms> (173)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (173)
Serine Protease

>  <Form> (173)
Sodium salt tetrahydrate

>  <CAS> (173)
201677-61-4

>  <URL> (173)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (174)
1676

>  <Formula> (174)
C32H44O7

>  <MolWeight> (174)
540.68756

>  <Cat> (174)
S4646

>  <Name> (174)
Ciclesonide

>  <Synonyms> (174)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (174)
Others

>  <Form> (174)
Free Base

>  <CAS> (174)
126544-47-6

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

$$$$
S4685 Efavirenz.cdx
csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (175)
1684

>  <Formula> (175)
C14H9ClF3NO2

>  <MolWeight> (175)
315.6749696

>  <Cat> (175)
S4685

>  <Name> (175)
Efavirenz

>  <Synonyms> (175)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (175)
Reverse Transcriptase

>  <Form> (175)
Free Base

>  <CAS> (175)
154598-52-4

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

$$$$
Atazanavir.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (176)
1693

>  <Formula> (176)
C38H52N6O7

>  <MolWeight> (176)
704.85548

>  <Cat> (176)
S4662

>  <Name> (176)
Atazanavir

>  <Synonyms> (176)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (176)
HIV Protease

>  <Form> (176)
Free Base

>  <CAS> (176)
198904-31-3

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

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/06292109282D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (177)
1706

>  <Formula> (177)
C18H37NO2

>  <MolWeight> (177)
299.49188

>  <Cat> (177)
S4708

>  <Name> (177)
Palmitoylethanolamide

>  <Synonyms> (177)
Palmidrol|N-palmitoylethanolamine

>  <Target> (177)
PPAR

>  <Form> (177)
Free Base

>  <CAS> (177)
544-31-0

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

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/06292109282D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (178)
1713

>  <Formula> (178)
C6H12O5

>  <MolWeight> (178)
164.15648

>  <Cat> (178)
S4701

>  <Name> (178)
2-Deoxy-D-glucose

>  <Synonyms> (178)
2-deoxyglucose, NSC 15193

>  <Target> (178)
Others

>  <Form> (178)
Free Base

>  <CAS> (178)
154-17-6

>  <URL> (178)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/06292109282D

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    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
1727

>  <Formula> (179)
C14H12O4

>  <MolWeight> (179)
244.24268

>  <Cat> (179)
S4739

>  <Name> (179)
Oxyresveratrol

>  <Synonyms> (179)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (179)
Others

>  <Form> (179)
Free Base

>  <CAS> (179)
29700-22-9

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

$$$$
S4737 Psoralen.cdx
csChFnd80/06292109282D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    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> (180)
1729

>  <Formula> (180)
C11H6O3

>  <MolWeight> (180)
186.16354

>  <Cat> (180)
S4737

>  <Name> (180)
Psoralen

>  <Synonyms> (180)
psoralene, Ficusin, Furocoumarin

>  <Target> (180)
DNA/RNA Synthesis

>  <Form> (180)
Free Base

>  <CAS> (180)
66-97-7

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

$$$$
Stavudine.cdx
csChFnd80/06292109282D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (181)
1743

>  <Formula> (181)
C10H12N2O4

>  <MolWeight> (181)
224.21328

>  <Cat> (181)
S1398

>  <Name> (181)
Stavudine

>  <Synonyms> (181)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (181)
Reverse Transcriptase

>  <Form> (181)
free base

>  <CAS> (181)
3056-17-5

>  <URL> (181)
http://selleckchem.com/products/Stavudine.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/06292109282D

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
1751

>  <Formula> (182)
C37H40N2O6

>  <MolWeight> (182)
608.7233

>  <Cat> (182)
S3606

>  <Name> (182)
Fangchinoline

>  <Synonyms> (182)
N/A

>  <Target> (182)
HIV-1

>  <Form> (182)
free base

>  <CAS> (182)
33889-68-8

>  <URL> (182)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (183)
1767

>  <Formula> (183)
C37H40N2O6

>  <MolWeight> (183)
608.7233

>  <Cat> (183)
S3611

>  <Name> (183)
(+)-Fangchinoline

>  <Synonyms> (183)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (183)
Others

>  <Form> (183)
free base

>  <CAS> (183)
436-77-1

>  <URL> (183)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (184)
1803

>  <Formula> (184)
C38H50N6O9S

>  <MolWeight> (184)
766.9034

>  <Cat> (184)
S3728

>  <Name> (184)
Grazoprevir

>  <Synonyms> (184)
MK5172

>  <Target> (184)
Hepatitis C Virus NS3/4A Protease

>  <Form> (184)
free base

>  <CAS> (184)
1350514-68-9

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

$$$$
S3641 Osalmid.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (185)
1811

>  <Formula> (185)
C13H11NO3

>  <MolWeight> (185)
229.23134

>  <Cat> (185)
S3641

>  <Name> (185)
Osalmid

>  <Synonyms> (185)
N/A

>  <Target> (185)
ribonucleotide reductase

>  <Form> (185)
free base

>  <CAS> (185)
526-18-1

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

$$$$
S3724 Velpatasvir.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (186)
1837

>  <Formula> (186)
C49H54N8O8

>  <MolWeight> (186)
883.00186

>  <Cat> (186)
S3724

>  <Name> (186)
Velpatasvir

>  <Synonyms> (186)
GS-5816

>  <Target> (186)
NS5A

>  <Form> (186)
free base

>  <CAS> (186)
1377049-84-7

>  <URL> (186)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (187)
1852

>  <Formula> (187)
C27H45N5O5

>  <MolWeight> (187)
519.6767

>  <Cat> (187)
S3733

>  <Name> (187)
Boceprevir

>  <Synonyms> (187)
N/A

>  <Target> (187)
hepatitis C virus (HCV) protease

>  <Form> (187)
free base

>  <CAS> (187)
394730-60-0

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

$$$$
S3679 Flavanone.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (188)
1853

>  <Formula> (188)
C15H12O2

>  <MolWeight> (188)
224.25458

>  <Cat> (188)
S3679

>  <Name> (188)
Flavanone

>  <Synonyms> (188)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (188)
Others

>  <Form> (188)
free base

>  <CAS> (188)
487-26-3

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

$$$$
S3822 Schisandrin A.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (189)
1893

>  <Formula> (189)
C24H32O6

>  <MolWeight> (189)
416.50728

>  <Cat> (189)
S3822

>  <Name> (189)
Schisandrin A

>  <Synonyms> (189)
Deoxyschizandrin, Wuweizisu A

>  <Target> (189)
AdipoR2

>  <Form> (189)
free base

>  <CAS> (189)
61281-38-7

>  <URL> (189)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/06292109282D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    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> (190)
1896

>  <Formula> (190)
C22H22O10

>  <MolWeight> (190)
446.40408

>  <Cat> (190)
S3825

>  <Name> (190)
Glycitin

>  <Synonyms> (190)
Glycitein-7-¦Â-O-glucoside

>  <Target> (190)
Others

>  <Form> (190)
free base

>  <CAS> (190)
40246-10-4

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

$$$$
S3833 Amentoflavone.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (191)
1901

>  <Formula> (191)
C30H18O10

>  <MolWeight> (191)
538.45792

>  <Cat> (191)
S3833

>  <Name> (191)
Amentoflavone

>  <Synonyms> (191)
Didemethyl Ginkgetin

>  <Target> (191)
Others

>  <Form> (191)
free base

>  <CAS> (191)
1617-53-4

>  <URL> (191)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/06292109282D

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 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (192)
1916

>  <Formula> (192)
C28H35KO10

>  <MolWeight> (192)
570.6698

>  <Cat> (192)
S3774

>  <Name> (192)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (192)
N/A

>  <Target> (192)
Immunology & Inflammation

>  <Form> (192)
potassium salt

>  <CAS> (192)
76958-99-1

>  <URL> (192)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/06292109282D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1923

>  <Formula> (193)
C10H10O4

>  <MolWeight> (193)
194.184

>  <Cat> (193)
S3764

>  <Name> (193)
Isoferulic Acid

>  <Synonyms> (193)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (193)
Others

>  <Form> (193)
free base

>  <CAS> (193)
537-73-5

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

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/06292109282D

 26 28  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
    3.6373    4.9000    0.0000 C   0  0  2  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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    1.2124    2.1000    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
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   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
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (194)
1924

>  <Formula> (194)
C16H20O9

>  <MolWeight> (194)
356.3246

>  <Cat> (194)
S3777

>  <Name> (194)
Gentiopicroside

>  <Synonyms> (194)
Gentiopicrin

>  <Target> (194)
CYP2A6,CYP2E1

>  <Form> (194)
free base

>  <CAS> (194)
20831-76-9

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

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/06292109282D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    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  1  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  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (195)
1932

>  <Formula> (195)
C18H21NO4

>  <MolWeight> (195)
315.36364

>  <Cat> (195)
S3912

>  <Name> (195)
Cephalotaxine

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
free base

>  <CAS> (195)
24316-19-6

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

$$$$
S3948 Spermine.cdx
csChFnd80/06292109282D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    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 N   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 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
  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
  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
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (196)
1946

>  <Formula> (196)
C10H26N4

>  <MolWeight> (196)
202.34024

>  <Cat> (196)
S3948

>  <Name> (196)
Spermine

>  <Synonyms> (196)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (196)
Others

>  <Form> (196)
free base

>  <CAS> (196)
71-44-3

>  <URL> (196)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/06292109282D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   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  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (197)
1949

>  <Formula> (197)
C3H6N2O2

>  <MolWeight> (197)
102.09194

>  <Cat> (197)
S3945

>  <Name> (197)
L-Cycloserine

>  <Synonyms> (197)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (197)
3-ketodihydrosphingosine synthetase

>  <Form> (197)
free base

>  <CAS> (197)
339-72-0

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

$$$$
S3892 Isopsoralen.cdx
csChFnd80/06292109282D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (198)
1959

>  <Formula> (198)
C11H6O3

>  <MolWeight> (198)
186.16354

>  <Cat> (198)
S3892

>  <Name> (198)
Isopsoralen

>  <Synonyms> (198)
angelicin

>  <Target> (198)
Immunology & Inflammation related

>  <Form> (198)
free base

>  <CAS> (198)
523-50-2

>  <URL> (198)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/06292109282D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  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  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (199)
1968

>  <Formula> (199)
C16H18ClNO4

>  <MolWeight> (199)
323.77142

>  <Cat> (199)
S3800

>  <Name> (199)
Lycorine hydrochloride

>  <Synonyms> (199)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (199)
HCV proteases

>  <Form> (199)
hydrochloride

>  <CAS> (199)
2188-68-3

>  <URL> (199)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/06292109282D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (200)
1969

>  <Formula> (200)
C7H8ClNO2

>  <MolWeight> (200)
173.59692

>  <Cat> (200)
S3802

>  <Name> (200)
Trigonelline Hydrochloride

>  <Synonyms> (200)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (200)
Others

>  <Form> (200)
chloride

>  <CAS> (200)
6138-41-6

>  <URL> (200)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/06292109282D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1971

>  <Formula> (201)
C24H26O6

>  <MolWeight> (201)
410.45964

>  <Cat> (201)
S3804

>  <Name> (201)
Alpha-Mangostin

>  <Synonyms> (201)
N/A

>  <Target> (201)
Others

>  <Form> (201)
free base

>  <CAS> (201)
1551491

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

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/06292109282D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   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  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (202)
1972

>  <Formula> (202)
C20H28O4

>  <MolWeight> (202)
332.43392

>  <Cat> (202)
S3807

>  <Name> (202)
Dehydroandrographolide

>  <Synonyms> (202)
N/A

>  <Target> (202)
Others

>  <Form> (202)
free base

>  <CAS> (202)
134418-28-3

>  <URL> (202)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/06292109282D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  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 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (203)
1980

>  <Formula> (203)
C15H26O

>  <MolWeight> (203)
222.36634

>  <Cat> (203)
S3778

>  <Name> (203)
Patchouli alcohol

>  <Synonyms> (203)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (203)
Immunology & Inflammation related

>  <Form> (203)
free base

>  <CAS> (203)
5986-55-0

>  <URL> (203)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/06292109282D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (204)
1982

>  <Formula> (204)
C5H8O2

>  <MolWeight> (204)
100.11582

>  <Cat> (204)
S3789

>  <Name> (204)
Tiglic acid

>  <Synonyms> (204)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (204)
Others

>  <Form> (204)
free base

>  <CAS> (204)
80-59-1

>  <URL> (204)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/06292109282D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (205)
1983

>  <Formula> (205)
C8H8O5

>  <MolWeight> (205)
184.14612

>  <Cat> (205)
S3790

>  <Name> (205)
Methyl gallate

>  <Synonyms> (205)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (205)
Immunology & Inflammation related

>  <Form> (205)
free base

>  <CAS> (205)
99-24-1

>  <URL> (205)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/06292109282D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (206)
1986

>  <Formula> (206)
C9H10O3

>  <MolWeight> (206)
166.1739

>  <Cat> (206)
S3795

>  <Name> (206)
Phloretic acid

>  <Synonyms> (206)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (206)
Others

>  <Form> (206)
free base

>  <CAS> (206)
501-97-3

>  <URL> (206)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3765 Picroside II.cdx
csChFnd80/06292109282D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   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  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (207)
1993

>  <Formula> (207)
C23H28O13

>  <MolWeight> (207)
512.46062

>  <Cat> (207)
S3765

>  <Name> (207)
Picroside II

>  <Synonyms> (207)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (207)
Immunology & Inflammation related

>  <Form> (207)
free base

>  <CAS> (207)
39012-20-9

>  <URL> (207)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/06292109282D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (208)
1995

>  <Formula> (208)
C22H18O10

>  <MolWeight> (208)
442.37232

>  <Cat> (208)
S3925

>  <Name> (208)
(-)-Epicatechin gallate

>  <Synonyms> (208)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (208)
Others

>  <Form> (208)
free base

>  <CAS> (208)
1257-08-5

>  <URL> (208)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/06292109282D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    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
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (209)
1996

>  <Formula> (209)
C27H34O11

>  <MolWeight> (209)
534.55226

>  <Cat> (209)
S3926

>  <Name> (209)
Forsythin

>  <Synonyms> (209)
Phillyrin

>  <Target> (209)
Others

>  <Form> (209)
free base

>  <CAS> (209)
487-41-2

>  <URL> (209)
http://www.selleckchem.com/products/forsythin.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/06292109282D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.5886    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
  4  8  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
 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
  9 22  1  0  0  0  0
  7  9  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 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (210)
2003

>  <Formula> (210)
C28H62Cl8N8

>  <MolWeight> (210)
794.46948

>  <Cat> (210)
S3013

>  <Name> (210)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (210)
AMD3100 

>  <Target> (210)
CXCR

>  <Form> (210)
Octahydrochloride 

>  <CAS> (210)
155148-31-5

>  <URL> (210)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/06292109282D

 21 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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  2  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
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   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
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  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 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (211)
2004

>  <Formula> (211)
C15H24N2

>  <MolWeight> (211)
232.36446

>  <Cat> (211)
S2420

>  <Name> (211)
Aloperine

>  <Synonyms> (211)
N/A 

>  <Target> (211)
Others

>  <Form> (211)
Free Base

>  <CAS> (211)
56293-29-9

>  <URL> (211)
http://www.selleckchem.com/products/aloperine.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/06292109282D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  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
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (212)
2010

>  <Formula> (212)
C12H18Cl2N4OS

>  <MolWeight> (212)
337.26852

>  <Cat> (212)
S3211

>  <Name> (212)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (212)
N/A

>  <Target> (212)
Vitamin

>  <Form> (212)
Hydrochloride

>  <CAS> (212)
24539

>  <URL> (212)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/06292109282D

 24 26  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
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   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
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    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
  4  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  5  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
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (213)
2017

>  <Formula> (213)
C18H18N2O4

>  <MolWeight> (213)
326.34652

>  <Cat> (213)
S8043

>  <Name> (213)
Scriptaid 

>  <Synonyms> (213)
Scriptide, GCK 1026

>  <Target> (213)
HDAC

>  <Form> (213)
Free Base

>  <CAS> (213)
287383-59-9

>  <URL> (213)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/06292109282D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  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  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (214)
2039

>  <Formula> (214)
C18H32ClN3O8P2

>  <MolWeight> (214)
515.862502

>  <Cat> (214)
S4157

>  <Name> (214)
Chloroquine Phosphate

>  <Synonyms> (214)
N/A

>  <Target> (214)
Others

>  <Form> (214)
Diphosphate

>  <CAS> (214)
50-63-5

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

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/06292109282D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
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    0.0000    3.5000    0.0000 O   0  0  0  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
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    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    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  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
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 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 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (215)
2054

>  <Formula> (215)
C20H22O9

>  <MolWeight> (215)
406.38328

>  <Cat> (215)
S3906

>  <Name> (215)
Astragalus polyphenols

>  <Synonyms> (215)
N/A

>  <Target> (215)
Immunology & Inflammation related

>  <Form> (215)
free base

>  <CAS> (215)
82373-94-2

>  <URL> (215)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/06292109282D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6931    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2685    8.1098    0.0000 H   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  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 21  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (216)
2057

>  <Formula> (216)
C15H22O10

>  <MolWeight> (216)
362.32918

>  <Cat> (216)
S3909

>  <Name> (216)
Catalpol

>  <Synonyms> (216)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (216)
Others

>  <Form> (216)
free base

>  <CAS> (216)
2415-24-9

>  <URL> (216)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/06292109282D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (217)
2061

>  <Formula> (217)
C54H92O23

>  <MolWeight> (217)
1109.29448

>  <Cat> (217)
S3924

>  <Name> (217)
Ginsenoside Rb1

>  <Synonyms> (217)
Gypenoside ¢ó

>  <Target> (217)
Others

>  <Form> (217)
free base

>  <CAS> (217)
41753-43-9

>  <URL> (217)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/06292109282D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  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
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
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  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (218)
2070

>  <Formula> (218)
C7H14O6

>  <MolWeight> (218)
194.18246

>  <Cat> (218)
S3870

>  <Name> (218)
D-Pinitol

>  <Synonyms> (218)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (218)
Others

>  <Form> (218)
free base

>  <CAS> (218)
10284-63-6

>  <URL> (218)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3851 Camphor.cdx
csChFnd80/06292109282D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (219)
2073

>  <Formula> (219)
C10H16O

>  <MolWeight> (219)
152.23344

>  <Cat> (219)
S3851

>  <Name> (219)
Camphor

>  <Synonyms> (219)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (219)
Others

>  <Form> (219)
free base

>  <CAS> (219)
76-22-2

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

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    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
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (220)
2083

>  <Formula> (220)
C21H24O6

>  <MolWeight> (220)
372.41166

>  <Cat> (220)
S3897

>  <Name> (220)
(-)-Arctigenin

>  <Synonyms> (220)
N/A

>  <Target> (220)
Others

>  <Form> (220)
free base

>  <CAS> (220)
7770-78-7

>  <URL> (220)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/06292109282D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
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 13  2  1  0  0  0  0
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 15  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17  6  1  0  0  0  0
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  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
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 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (221)
2086

>  <Formula> (221)
C30H46O3

>  <MolWeight> (221)
454.68444

>  <Cat> (221)
S3900

>  <Name> (221)
Betulonic acid

>  <Synonyms> (221)
Liquidambaric acid

>  <Target> (221)
Others

>  <Form> (221)
free base

>  <CAS> (221)
4481-62-3

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

$$$$
S3903 Lycorine.cdx
csChFnd80/06292109282D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (222)
2088

>  <Formula> (222)
C16H17NO4

>  <MolWeight> (222)
287.31048

>  <Cat> (222)
S3903

>  <Name> (222)
Lycorine

>  <Synonyms> (222)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (222)
acetylcholinesterase 

>  <Form> (222)
free base

>  <CAS> (222)
476-28-8

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

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/06292109282D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
2109

>  <Formula> (223)
C10H12O2

>  <MolWeight> (223)
164.20108

>  <Cat> (223)
S4771

>  <Name> (223)
¦Â-thujaplicin

>  <Synonyms> (223)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (223)
Others

>  <Form> (223)
free base

>  <CAS> (223)
499-44-5

>  <URL> (223)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S5009 Brivudine.cdx
csChFnd80/06292109282D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (224)
2146

>  <Formula> (224)
C11H13BrN2O5

>  <MolWeight> (224)
333.13532

>  <Cat> (224)
S5009

>  <Name> (224)
Brivudine

>  <Synonyms> (224)
BVDU

>  <Target> (224)
Antifection

>  <Form> (224)
free base

>  <CAS> (224)
69304-47-8

>  <URL> (224)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/06292109282D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   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  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
  5  6  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (225)
2157

>  <Formula> (225)
C8H14O2S2

>  <MolWeight> (225)
206.32556

>  <Cat> (225)
S3996

>  <Name> (225)
Thioctic acid

>  <Synonyms> (225)
DL-¦Á-Lipoic Acid

>  <Target> (225)
Others

>  <Form> (225)
free base

>  <CAS> (225)
1077-28-7

>  <URL> (225)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/06292109282D

 51 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (226)
2166

>  <Formula> (226)
C35H46ClN5O9S

>  <MolWeight> (226)
748.28584

>  <Cat> (226)
S4935

>  <Name> (226)
Asunaprevir

>  <Synonyms> (226)
BMS-650032

>  <Target> (226)
hepatitis C virus enzyme serine protease NS

>  <Form> (226)
free base

>  <CAS> (226)
630420-16-5

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/06292109282D

 55 61  0  0  0  0  0  0  0  0999 V2000
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    4.8496    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    2.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   17.1310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   18.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   15.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9737   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   19.0422    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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  5  6  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
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  1 14  1  0  0  0  0
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  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  1  0  0  0
  5 22  2  0  0  0  0
  2 23  2  0  0  0  0
  1 24  1  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 31  1  0  0  0  0
 31 32  2  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
 26 35  2  0  0  0  0
 30 35  1  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
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 39 41  1  0  0  0  0
 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
 45 46  1  0  0  0  0
 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
 47 48  2  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (227)
2168

>  <Formula> (227)
C38H47N5O7S2

>  <MolWeight> (227)
749.93908

>  <Cat> (227)
S5015

>  <Name> (227)
TMC-435, TMC-435350

>  <Synonyms> (227)
TMC-435, TMC-435350

>  <Target> (227)
HCV NS3/4A protease

>  <Form> (227)
free base

>  <CAS> (227)
923604-59-5

>  <URL> (227)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/06292109282D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    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
    4.8497    2.1000    0.0000 O   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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   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
    1.2124    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    6.3000    0.0000 O   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
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   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
  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  1  0  0  0  0
  5 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (228)
2169

>  <Formula> (228)
C16H12O6

>  <MolWeight> (228)
300.26288

>  <Cat> (228)
S3879

>  <Name> (228)
kaempferide

>  <Synonyms> (228)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (228)
Others

>  <Form> (228)
free base

>  <CAS> (228)
491-54-3
491-54-3

>  <URL> (228)
http://selleckchem.com/products/kaempferide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/06292109282D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   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
    0.0000    4.8416    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
  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
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (229)
2186

>  <Formula> (229)
C8H17NO

>  <MolWeight> (229)
143.22668

>  <Cat> (229)
S4991

>  <Name> (229)
Valpromide

>  <Synonyms> (229)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (229)
Others

>  <Form> (229)
free base

>  <CAS> (229)
2430-27-5

>  <URL> (229)
http://selleckchem.com/products/valpromide.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/06292109282D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
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 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (230)
2212

>  <Formula> (230)
C18H16O7

>  <MolWeight> (230)
344.31544

>  <Cat> (230)
S4953

>  <Name> (230)
Usnic acid

>  <Synonyms> (230)
Usniacin

>  <Target> (230)
Others

>  <Form> (230)
free base

>  <CAS> (230)
125-46-2

>  <URL> (230)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/06292109282D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (231)
2215

>  <Formula> (231)
C32H40O8

>  <MolWeight> (231)
552.6552

>  <Cat> (231)
S3832

>  <Name> (231)
Euphorbiasteroid

>  <Synonyms> (231)
Euphorbia factor L1

>  <Target> (231)
Others

>  <Form> (231)
free base

>  <CAS> (231)
28649-59-4

>  <URL> (231)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4861 Oxindole.cdx
csChFnd80/06292109282D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (232)
2225

>  <Formula> (232)
C8H7NO

>  <MolWeight> (232)
133.14728

>  <Cat> (232)
S4861

>  <Name> (232)
Oxindole

>  <Synonyms> (232)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (232)
Others

>  <Form> (232)
free base

>  <CAS> (232)
59-48-3

>  <URL> (232)
http://selleckchem.com/products/oxindole.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/06292109282D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    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
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (233)
2235

>  <Formula> (233)
C6H8O6

>  <MolWeight> (233)
176.12412

>  <Cat> (233)
S4894

>  <Name> (233)
D-Glucurone

>  <Synonyms> (233)
N/A

>  <Target> (233)
Others

>  <Form> (233)
free base

>  <CAS> (233)
32449-92-6

>  <URL> (233)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/06292109282D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (234)
2242

>  <Formula> (234)
C9H12O4

>  <MolWeight> (234)
184.18918

>  <Cat> (234)
S4942

>  <Name> (234)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (234)
Syringic alcohol, Syringyl alcohol

>  <Target> (234)
Anti-infection

>  <Form> (234)
free base

>  <CAS> (234)
530-56-3

>  <URL> (234)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/06292109282D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (235)
2259

>  <Formula> (235)
C25H36Cl2N2O3

>  <MolWeight> (235)
483.47094

>  <Cat> (235)
S5020

>  <Name> (235)
Tilorone dihydrochloride

>  <Synonyms> (235)
N/A

>  <Target> (235)
Anti-infection

>  <Form> (235)
dihydrochloride 

>  <CAS> (235)
27591-69-1

>  <URL> (235)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/06292109282D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252    0.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    0.7729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    7.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    8.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    6.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (236)
2266

>  <Formula> (236)
C52H78N10O17

>  <MolWeight> (236)
1115.23252

>  <Cat> (236)
S5016

>  <Name> (236)
Isoprinosine

>  <Synonyms> (236)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (236)
Anti-infection,Immunology & Inflammation rel

>  <Form> (236)
salt

>  <CAS> (236)
36703-88-5

>  <URL> (236)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/06292109282D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (237)
2267

>  <Formula> (237)
C8H15NaO2

>  <MolWeight> (237)
166.19327

>  <Cat> (237)
S1168

>  <Name> (237)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (237)
N/A 

>  <Target> (237)
GABA Receptor, HDAC

>  <CAS> (237)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (237)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   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
    9.6995    3.5000    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  1  0  0  0  0
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M  END
>  <Mol_ID> (238)
2287

>  <Formula> (238)
C15H14O6

>  <MolWeight> (238)
290.26806

>  <Cat> (238)
S4722

>  <Name> (238)
(+)-Catechin

>  <Synonyms> (238)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <CAS> (238)
154-23-4

>  <URL> (238)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/06292109282D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    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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  3  7  1  0  0  0  0
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 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (239)
2288

>  <Formula> (239)
C21H18O12

>  <MolWeight> (239)
462.36042

>  <Cat> (239)
S3810

>  <Name> (239)
Scutellarin

>  <Synonyms> (239)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (239)
Others

>  <Form> (239)
free base

>  <CAS> (239)
27740-01-8

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

$$$$
untitled.cdx
csChFnd80/06292109282D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
   14.5492    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
   12.1244    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
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (240)
2296

>  <Formula> (240)
C21H46NO4P

>  <MolWeight> (240)
407.568001

>  <Cat> (240)
S3056

>  <Name> (240)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (240)
N/A

>  <Target> (240)
Akt

>  <Form> (240)
Free Base

>  <CAS> (240)
58066-85-6

>  <URL> (240)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/06292109282D

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>  <Cat> (241)
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>  <Name> (241)
Zanamivir (Relenza)

>  <Synonyms> (241)
139110-80-8

>  <Target> (241)
Antifection

>  <Form> (241)
Free Base

>  <CAS> (241)
139110-80-8

>  <URL> (241)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
Plerixafor.cdx
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>  <Formula> (242)
C28H54N8

>  <MolWeight> (242)
502.78196

>  <Cat> (242)
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>  <Name> (242)
Plerixafor

>  <Synonyms> (242)
N/A

>  <Target> (242)
CXCR

>  <Form> (242)
Free Base

>  <CAS> (242)
110078-46-1

>  <URL> (242)
http://www.selleckchem.com/products/plerixafor.html

$$$$
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csChFnd80/06292109282D

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N/A

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Caspase

>  <Form> (243)
Free Base

>  <CAS> (243)
1260251-31-7

>  <URL> (243)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
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M  END
>  <Mol_ID> (244)
2352

>  <Formula> (244)
C23H25ClN4O2S

>  <MolWeight> (244)
456.9882

>  <Cat> (244)
S7110

>  <Name> (244)
(+)-JQ1

>  <Synonyms> (244)
N/A

>  <Target> (244)
BET

>  <Form> (244)
Free Base

>  <CAS> (244)
1268524-70-4

>  <URL> (244)
http://www.selleckchem.com/products/jq1.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (245)
2377

>  <Formula> (245)
C20H19N5Na2O6

>  <MolWeight> (245)
471.3743

>  <Cat> (245)
S1135

>  <Name> (245)
Pemetrexed

>  <Synonyms> (245)
LY-231514

>  <Target> (245)
DHFR, DNA/RNA Synthesis

>  <Form> (245)
Disodium salt

>  <CAS> (245)
150399-23-8

>  <URL> (245)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Imiquimod.cdx
csChFnd80/06292109282D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  3  1  0  0  0  0
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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (246)
2380

>  <Formula> (246)
C14H16N4

>  <MolWeight> (246)
240.30364

>  <Cat> (246)
S1211

>  <Name> (246)
Imiquimod

>  <Synonyms> (246)
Aldara

>  <Target> (246)
Immunology & Inflammation related

>  <Form> (246)
Free Base

>  <CAS> (246)
99011-02-6

>  <URL> (246)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Camptothecine.cdx
csChFnd80/06292109282D

 26 30  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (247)
2385

>  <Formula> (247)
C20H16N2O4

>  <MolWeight> (247)
348.35204

>  <Cat> (247)
S1288

>  <Name> (247)
Camptothecin

>  <Synonyms> (247)
N/A

>  <Target> (247)
Topoisomerase

>  <Form> (247)
Free Base

>  <CAS> (247)
2114454

>  <URL> (247)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/06292109282D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    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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M  END
>  <Mol_ID> (248)
2390

>  <Formula> (248)
C3H9NNa2O7P2

>  <MolWeight> (248)
279.033122

>  <Cat> (248)
S1311

>  <Name> (248)
Pamidronate Disodium

>  <Synonyms> (248)
Aredia

>  <Target> (248)
Others

>  <Form> (248)
Disodium salt

>  <CAS> (248)
57248-88-1

>  <URL> (248)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Mizoribine.cdx
csChFnd80/06292109282D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    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> (249)
2399

>  <Formula> (249)
C9H13N3O6

>  <MolWeight> (249)
259.21602

>  <Cat> (249)
S1384

>  <Name> (249)
Mizoribine (Bredinin)

>  <Synonyms> (249)
HE 69

>  <Target> (249)
DNA/RNA Synthesis

>  <Form> (249)
Free Base

>  <CAS> (249)
50924-49-7

>  <URL> (249)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Risedronate sodium.cdx
csChFnd80/06292109282D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    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
  5  7  1  0  0  0  0
  7  8  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
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (250)
2401

>  <Formula> (250)
C7H10NNaO7P2

>  <MolWeight> (250)
305.094092

>  <Cat> (250)
S1428

>  <Name> (250)
Risedronate sodium

>  <Synonyms> (250)
Actonel

>  <Target> (250)
Others

>  <Form> (250)
Sodium salt

>  <CAS> (250)
115436-72-1

>  <URL> (250)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Cidofovir .cdx
csChFnd80/06292109282D

 18 18  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  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
 10 13  1  6  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
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (251)
2408

>  <Formula> (251)
C8H14N3O6P

>  <MolWeight> (251)
279.187021

>  <Cat> (251)
S1516

>  <Name> (251)
Cidofovir (Vistide)

>  <Synonyms> (251)
Vistide

>  <Target> (251)
Others

>  <Form> (251)
Free Base

>  <CAS> (251)
113852-37-2

>  <URL> (251)
http://www.selleckchem.com/products/Cidofovir.html

$$$$

csChFnd80/06292109282D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.0095    7.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355   13.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   12.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   11.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   11.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   12.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  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
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  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  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
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  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  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (252)
2412

>  <Formula> (252)
C28H38N12O6S

>  <MolWeight> (252)
670.74312

>  <Cat> (252)
S3165

>  <Name> (252)
Abacavir sulfate

>  <Synonyms> (252)
N/A 

>  <Target> (252)
Reverse Transcriptase

>  <Form> (252)
Sulfate

>  <CAS> (252)
188062-50-2

>  <URL> (252)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/06292109282D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    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  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  2  0  0  0  0
  5  8  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
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (253)
2418

>  <Formula> (253)
C9H13N3O5

>  <MolWeight> (253)
243.21662

>  <Cat> (253)
S1648

>  <Name> (253)
Cytarabine

>  <Synonyms> (253)
N/A 

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
147-94-4

>  <URL> (253)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/06292109282D

 10 10  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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    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  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
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (254)
2422

>  <Formula> (254)
C7H9NO2

>  <MolWeight> (254)
139.15186

>  <Cat> (254)
S4067

>  <Name> (254)
Deferiprone

>  <Synonyms> (254)
N/A

>  <Target> (254)
Others

>  <Form> (254)
Free Base

>  <CAS> (254)
30652-11-0

>  <URL> (254)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (255)
2423

>  <Formula> (255)
C11H13ClN2S

>  <MolWeight> (255)
240.75232

>  <Cat> (255)
S1939

>  <Name> (255)
(-)-Tetramisole 

>  <Synonyms> (255)
Ergamisol

>  <Target> (255)
Immunology & Inflammation related

>  <Form> (255)
Hydrochloride

>  <CAS> (255)
16595-80-5 

>  <URL> (255)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
Etidronate.cdx
csChFnd80/06292109282D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (256)
2469

>  <Formula> (256)
C2H8O7P2

>  <MolWeight> (256)
206.028242

>  <Cat> (256)
S1857

>  <Name> (256)
Etidronate (Didronel)

>  <Synonyms> (256)
N/A 

>  <Target> (256)
phosphatase

>  <Form> (256)
Free Base

>  <CAS> (256)
2809-21-4

>  <URL> (256)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
DBeQ.cdx
csChFnd80/06292109282D

 26 29  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> (257)
2486

>  <Formula> (257)
C22H20N4

>  <MolWeight> (257)
340.421

>  <Cat> (257)
S7199

>  <Name> (257)
DBeQ

>  <Synonyms> (257)
N/A

>  <Target> (257)
p97

>  <Form> (257)
Free Base

>  <CAS> (257)
177355-84-9

>  <URL> (257)
http://www.selleckchem.com/products/dbeq.html

$$$$
Xanthohumol.cdx
csChFnd80/06292109282D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (258)
2494

>  <Formula> (258)
C21H22O5

>  <MolWeight> (258)
354.39638

>  <Cat> (258)
S7889

>  <Name> (258)
Xanthohumol

>  <Synonyms> (258)
N/A

>  <Target> (258)
COX

>  <Form> (258)
Free Base

>  <CAS> (258)
6754-58-1

>  <URL> (258)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/06292109282D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (259)
2499

>  <Formula> (259)
C22H28FNa2O8P

>  <MolWeight> (259)
516.4046242

>  <Cat> (259)
S4028

>  <Name> (259)
Dexamethasone Sodium Phosphate

>  <Synonyms> (259)
N/A

>  <Target> (259)
IL Receptor

>  <Form> (259)
Disodium salt

>  <CAS> (259)
55203-24-2

>  <URL> (259)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/06292109282D

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204255-11-8

>  <URL> (260)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

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csChFnd80/06292109282D

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Oltipraz

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N/A

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Nrf2

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Free Base

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64224-21-1

>  <URL> (261)
http://www.selleckchem.com/products/oltipraz.html

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Vidofludimus

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SC12267, 4SC-101

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Dehydrogenase

>  <Form> (262)
Free Base

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717824-30-1

>  <URL> (262)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
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csChFnd80/06292109282D

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BIO-acetoxime

>  <Synonyms> (263)
N/A

>  <Target> (263)
GSK-3

>  <Form> (263)
Free Base

>  <CAS> (263)
667463-85-6

>  <URL> (263)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$

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    8.4828    2.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 26 25  1  0  0  0  0
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 29 32  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (264)
2558

>  <Formula> (264)
C52H86O21

>  <MolWeight> (264)
1047.22664

>  <Cat> (264)
S5151

>  <Name> (264)
Gypenoside

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

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

$$$$
S5120 Elemicin.cdx
csChFnd80/06292109282D

 15 15  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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (265)
2562

>  <Formula> (265)
C12H16O3

>  <MolWeight> (265)
208.25364

>  <Cat> (265)
S5120

>  <Name> (265)
Elemicin

>  <Synonyms> (265)
3,4,5-trimethoxyallylbenzene

>  <Target> (265)
Others

>  <Form> (265)
free base

>  <CAS> (265)
487-11-6

>  <URL> (265)
http://www.selleckchem.com/products/elemicin.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/06292109282D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (266)
2566

>  <Formula> (266)
C8H16O2

>  <MolWeight> (266)
144.21144

>  <Cat> (266)
S3944

>  <Name> (266)
Valproic acid

>  <Synonyms> (266)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (266)
HDAC1

>  <Form> (266)
free base

>  <CAS> (266)
99-66-1

>  <URL> (266)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/06292109282D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  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
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (267)
2568

>  <Formula> (267)
C6H15ClN2O2

>  <MolWeight> (267)
182.6485

>  <Cat> (267)
S3953

>  <Name> (267)
L-Lysine hydrochloride

>  <Synonyms> (267)
N/A

>  <Target> (267)
Others

>  <Form> (267)
hydrochloride

>  <CAS> (267)
657-27-2

>  <URL> (267)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
brefeldin A.cdx
csChFnd80/06292109282D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   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  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 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
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (268)
2618

>  <Formula> (268)
C16H24O4

>  <MolWeight> (268)
280.35936

>  <Cat> (268)
S7046

>  <Name> (268)
Brefeldin A 

>  <Synonyms> (268)
BFA

>  <Target> (268)
ATPase

>  <Form> (268)
Free Base

>  <CAS> (268)
20350-15-6

>  <URL> (268)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
dynasore .cdx
csChFnd80/06292109282D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    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
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  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
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    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  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
  4  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 13  2  0  0  0  0
 12 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (269)
2634

>  <Formula> (269)
C18H14N2O4

>  <MolWeight> (269)
322.31476

>  <Cat> (269)
S8047

>  <Name> (269)
Dynasore

>  <Synonyms> (269)
N/A

>  <Target> (269)
Dynamin

>  <Form> (269)
Free Base

>  <CAS> (269)
304448-55-3

>  <URL> (269)
http://www.selleckchem.com/products/dynasore.html

$$$$
SRPIN340.cdx
csChFnd80/06292109282D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    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
  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  7  1  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
 14 16  2  0  0  0  0
 15 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 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (270)
2644

>  <Formula> (270)
C18H18F3N3O

>  <MolWeight> (270)
349.3502296

>  <Cat> (270)
S7270

>  <Name> (270)
SRPIN340

>  <Synonyms> (270)
N/A

>  <Target> (270)
Others

>  <Form> (270)
Free Base

>  <CAS> (270)
218156-96-8

>  <URL> (270)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/06292109282D

 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
    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
    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
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (271)
2646

>  <Formula> (271)
C17H14F2N2

>  <MolWeight> (271)
284.3032664

>  <Cat> (271)
S7266

>  <Name> (271)
Golgicide A

>  <Synonyms> (271)
N/A

>  <Target> (271)
ATPase

>  <Form> (271)
Free Base

>  <CAS> (271)
1139889-93-2

>  <URL> (271)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
aminacrine.cdx
csChFnd80/06292109282D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (272)
2655

>  <Formula> (272)
C13H10N2

>  <MolWeight> (272)
194.2319

>  <Cat> (272)
S4303

>  <Name> (272)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (272)
Aminacrine

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <CAS> (272)
90-45-9

>  <URL> (272)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
pentoxifylline.cdx
csChFnd80/06292109282D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    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  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (273)
2693

>  <Formula> (273)
C13H18N4O3

>  <MolWeight> (273)
278.30702

>  <Cat> (273)
S4345

>  <Name> (273)
pentoxifylline

>  <Synonyms> (273)
N/A

>  <Target> (273)
Others

>  <Form> (273)
Free Base

>  <CAS> (273)
1677687

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

$$$$
procodazole.cdx
csChFnd80/06292109282D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (274)
2698

>  <Formula> (274)
C10H10N2O2

>  <MolWeight> (274)
190.1986

>  <Cat> (274)
S4408

>  <Name> (274)
procodazole

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <CAS> (274)
23249-97-0

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

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/06292109282D

 27 29  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   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    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    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
  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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 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
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (275)
2711

>  <Formula> (275)
C20H22N2O5

>  <MolWeight> (275)
370.39908

>  <Cat> (275)
S7295

>  <Name> (275)
RVX-208(RVX-000222)

>  <Synonyms> (275)
RVX-000222

>  <Target> (275)
Epigenetic Reader Domain

>  <Form> (275)
Free Base

>  <CAS> (275)
1044870-39-4

>  <URL> (275)
http://www.selleckchem.com/products/rvx-208.html

$$$$
Rilpivirine.cdx
csChFnd80/06292109282D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.2000    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (276)
2727

>  <Formula> (276)
C22H18N6

>  <MolWeight> (276)
366.41852

>  <Cat> (276)
S7303

>  <Name> (276)
Rilpivirine

>  <Synonyms> (276)
R278474, TMC278

>  <Target> (276)
Reverse Transcriptase

>  <Form> (276)
Free Base

>  <CAS> (276)
500287-72-9

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

$$$$
NMS-873.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (277)
2737

>  <Formula> (277)
C27H28N4O3S2

>  <MolWeight> (277)
520.66622

>  <Cat> (277)
S7285

>  <Name> (277)
NMS-873

>  <Synonyms> (277)
N/A

>  <Target> (277)
p97

>  <Form> (277)
Free Base

>  <CAS> (277)
1418013-75-8

>  <URL> (277)
http://www.selleckchem.com/products/nms-873.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/06292109282D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (278)
2762

>  <Formula> (278)
C17H30N2O5

>  <MolWeight> (278)
342.4305

>  <Cat> (278)
S7393

>  <Name> (278)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (278)
E-64d

>  <Target> (278)
Cysteine Protease

>  <Form> (278)
Free Base

>  <CAS> (278)
88321-09-9

>  <URL> (278)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
LM-3230 NH125.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (279)
2765

>  <Formula> (279)
C27H45IN2

>  <MolWeight> (279)
524.56407

>  <Cat> (279)
S7436

>  <Name> (279)
NH125

>  <Synonyms> (279)
N/A

>  <Target> (279)
CaMK

>  <Form> (279)
iodide

>  <CAS> (279)
278603-08-0

>  <URL> (279)
http://www.selleckchem.com/products/nh125.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/06292109282D

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S7392

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Loxistatin Acid (E-64C)

>  <Synonyms> (280)
NSC 694279, EP 475

>  <Target> (280)
Cysteine Protease

>  <Form> (280)
Free Base

>  <CAS> (280)
76684-89-4

>  <URL> (280)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

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OG-L002

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N/A

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Histone demethylases

>  <Form> (281)
Free Base

>  <CAS> (281)
1357302-64-7

>  <URL> (281)
http://www.selleckchem.com/products/og-l002.html

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GNF-5

>  <Synonyms> (282)
N/A

>  <Target> (282)
Bcr-Abl

>  <Form> (282)
Free Base

>  <CAS> (282)
778277-15-9

>  <URL> (282)
http://www.selleckchem.com/products/gnf-5.html

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Z-FA-FMK

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N/A

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Cysteine Protease

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Free Base

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197855-65-5

>  <URL> (283)
http://www.selleckchem.com/products/z-fa-fmk.html

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>  <Mol_ID> (284)
2820

>  <Formula> (284)
C29H23N7O2S2

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565.66862

>  <Cat> (284)
S7273

>  <Name> (284)
SC75741

>  <Synonyms> (284)
N/A

>  <Target> (284)
NF-¦ÊB

>  <Form> (284)
Free Base

>  <CAS> (284)
913822-46-5

>  <URL> (284)
http://www.selleckchem.com/products/sc75741.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/06292109282D

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>  <Mol_ID> (285)
2841

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C8H11ClFNO2S

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239.6948432

>  <Cat> (285)
S7378

>  <Name> (285)
AEBSF HCl

>  <Synonyms> (285)
N/A

>  <Target> (285)
Serine Protease

>  <Form> (285)
Hydrochloride

>  <CAS> (285)
30827-99-7

>  <URL> (285)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
BAY57-1293.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (286)
2850

>  <Formula> (286)
C18H18N4O3S2

>  <MolWeight> (286)
402.49052

>  <Cat> (286)
S7546

>  <Name> (286)
Pritelivir (BAY 57-1293)

>  <Synonyms> (286)
N/A

>  <Target> (286)
DNA/RNA Synthesis

>  <Form> (286)
Free Base

>  <CAS> (286)
348086-71-5

>  <URL> (286)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (287)
2852

>  <Formula> (287)
C18H13N7

>  <MolWeight> (287)
327.34272

>  <Cat> (287)
S7524

>  <Name> (287)
FR 180204

>  <Synonyms> (287)
N/A

>  <Target> (287)
ERK

>  <Form> (287)
Free Base

>  <CAS> (287)
865362-74-9

>  <URL> (287)
http://www.selleckchem.com/products/fr180204.html

$$$$
Pepstatin A.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (288)
2857

>  <Formula> (288)
C34H63N5O9

>  <MolWeight> (288)
685.89212

>  <Cat> (288)
S7381

>  <Name> (288)
Pepstatin A

>  <Synonyms> (288)
N/A

>  <Target> (288)
HIV Protease

>  <Form> (288)
Free Base

>  <CAS> (288)
26305-03-3

>  <URL> (288)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
Go6976.cdx
csChFnd80/06292109282D

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136194-77-9

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cAMP

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263707-16-0

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http://www.selleckchem.com/products/esi-09.html

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GSK650394.cdx
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Others

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890842-28-1

>  <URL> (291)
http://www.selleckchem.com/products/gsk650394.html

$$$$
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csChFnd80/06292109282D

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747-36-4

>  <URL> (292)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
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>  <Mol_ID> (293)
2938

>  <Formula> (293)
C49H54F2N8O6

>  <MolWeight> (293)
888.9998664

>  <Cat> (293)
S7579

>  <Name> (293)
Ledipasvir (GS5885)

>  <Synonyms> (293)
N/A

>  <Target> (293)
HCV Protease

>  <Form> (293)
Free Base

>  <CAS> (293)
1256388-51-8

>  <URL> (293)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (294)
2939

>  <Formula> (294)
C18H12F6N6O

>  <MolWeight> (294)
442.3178992

>  <Cat> (294)
S7707

>  <Name> (294)
Verdinexor (KPT-335)

>  <Synonyms> (294)
N/A

>  <Target> (294)
CRM1

>  <Form> (294)
Free Base

>  <CAS> (294)
1392136-43-4

>  <URL> (294)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

$$$$
ML234.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (295)
2967

>  <Formula> (295)
C21H23N3O2

>  <MolWeight> (295)
349.42622

>  <Cat> (295)
S7296

>  <Name> (295)
ML324

>  <Synonyms> (295)
N/A

>  <Target> (295)
Histone Demethylase

>  <Form> (295)
Free Base

>  <CAS> (295)
1222800-79-4

>  <URL> (295)
http://www.selleckchem.com/products/ml324.html

$$$$
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csChFnd80/06292109282D

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2975

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C22H30ClN3O3S2

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S7465

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FTI 277 HCl

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N/A

>  <Target> (296)
Transferase

>  <Form> (296)
hydrochloride salt

>  <CAS> (296)
180977-34-8

>  <URL> (296)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
BLZ945.cdx
csChFnd80/06292109282D

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2990

>  <Formula> (297)
C20H22N4O3S

>  <MolWeight> (297)
398.47868

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S7725

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BLZ945

>  <Synonyms> (297)
N/A

>  <Target> (297)
CSF-1R

>  <Form> (297)
Free Base

>  <CAS> (297)
953769-46-5

>  <URL> (297)
http://www.selleckchem.com/products/blz945.html

$$$$
GSK1265744.cdx
csChFnd80/06292109282D

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3000

>  <Formula> (298)
C19H17F2N3O5

>  <MolWeight> (298)
405.3521864

>  <Cat> (298)
S7766

>  <Name> (298)
Cabotegravir (GSK744, GSK1265744)

>  <Synonyms> (298)
N/A

>  <Target> (298)
Integrase

>  <Form> (298)
Free Base

>  <CAS> (298)
1051375-10-0

>  <URL> (298)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (299)
3002

>  <Formula> (299)
C20H19N5Na2O6R

>  <MolWeight> (299)
471.3743

>  <Cat> (299)
S7785

>  <Name> (299)
Pemetrexed Disodium Hydrate

>  <Synonyms> (299)
LY-231514 Disodium Hydrate

>  <Target> (299)
DHFR

>  <Form> (299)
Disodium Hydrate

>  <CAS> (299)
357166-30-4

>  <URL> (299)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
Elacridar.cdx
csChFnd80/06292109282D

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3007

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C34H33N3O5

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Elacridar (GF120918)

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N/A

>  <Target> (300)
P-gp

>  <Form> (300)
Free Base

>  <CAS> (300)
143664-11-3

>  <URL> (300)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
s4030.cdx
csChFnd80/06292109282D

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A   20
R
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R=
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or
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M  END
>  <Mol_ID> (301)
3044

>  <Formula> (301)
C27H64N7O11R4S

>  <MolWeight> (301)
694.90236

>  <Cat> (301)
S4030

>  <Name> (301)
Gentamicin Sulfate

>  <Synonyms> (301)
NSC-82261, SCH9724

>  <Target> (301)
Antifection

>  <Form> (301)
Sulfate

>  <CAS> (301)
1405-41-0

>  <URL> (301)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/06292109282D

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3056

>  <Formula> (302)
C21H29N6O5P

>  <MolWeight> (302)
476.465921

>  <Cat> (302)
S7856

>  <Name> (302)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (302)
N/A

>  <Target> (302)
Reverse Transcriptase

>  <Form> (302)
Free Base

>  <CAS> (302)
379270-37-8

>  <URL> (302)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Licochalcone A.cdx
csChFnd80/06292109282D

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3059

>  <Formula> (303)
C21H22O4

>  <MolWeight> (303)
338.39698

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S7828

>  <Name> (303)
Licochalcone A

>  <Synonyms> (303)
N/A

>  <Target> (303)
Estrogen/progestogen Receptor

>  <Form> (303)
Free Base

>  <CAS> (303)
58749-22-7

>  <URL> (303)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/06292109282D

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3064

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C5H4FN3O2

>  <MolWeight> (304)
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>  <Cat> (304)
S7975

>  <Name> (304)
Favipiravir (T-705)

>  <Synonyms> (304)
N/A

>  <Target> (304)
DNA/RNA Synthesis

>  <Form> (304)
Free Base

>  <CAS> (304)
259793-96-9

>  <URL> (304)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
Spautin-1.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (305)
3076

>  <Formula> (305)
C15H11F2N3

>  <MolWeight> (305)
271.2647464

>  <Cat> (305)
S7888

>  <Name> (305)
Spautin-1

>  <Synonyms> (305)
N/A

>  <Target> (305)
Autophagy

>  <Form> (305)
Free Base

>  <CAS> (305)
1262888-28-7

>  <URL> (305)
http://www.selleckchem.com/products/spautin-1.html

$$$$
CB-5083.cdx
csChFnd80/06292109282D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
3094

>  <Formula> (306)
C24H23N5O2

>  <MolWeight> (306)
413.47172

>  <Cat> (306)
S8101

>  <Name> (306)
CB-5083

>  <Synonyms> (306)
N/A

>  <Target> (306)
ATPase

>  <Form> (306)
Free Base

>  <CAS> (306)
1542705-92-9

>  <URL> (306)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Fumagillin.cdx
csChFnd80/06292109282D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (307)
3095

>  <Formula> (307)
C26H34O7

>  <MolWeight> (307)
458.54396

>  <Cat> (307)
S7784

>  <Name> (307)
Fumagillin

>  <Synonyms> (307)
N/A

>  <Target> (307)
Others

>  <Form> (307)
Free Base

>  <CAS> (307)
23110-15-8

>  <URL> (307)
http://www.selleckchem.com/products/fumagillin.html

$$$$
Resiquimod.cdx
csChFnd80/06292109282D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (308)
3100

>  <Formula> (308)
C17H22N4O2

>  <MolWeight> (308)
314.38218

>  <Cat> (308)
S8133

>  <Name> (308)
Resiquimod

>  <Synonyms> (308)
R-848

>  <Target> (308)
TLR

>  <Form> (308)
Free Base

>  <CAS> (308)
144875-48-9

>  <URL> (308)
http://www.selleckchem.com/products/resiquimod.html

$$$$
PX-12.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (309)
3110

>  <Formula> (309)
C7H12N2S2

>  <MolWeight> (309)
188.31358

>  <Cat> (309)
S7947

>  <Name> (309)
PX-12

>  <Synonyms> (309)
N/A

>  <Target> (309)
Thioredoxin

>  <Form> (309)
Free Base

>  <CAS> (309)
141400-58-0

>  <URL> (309)
http://www.selleckchem.com/products/px-12.html

$$$$
Q-VD-OPh.cdx
csChFnd80/06292109282D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 24  1  0  0  0  0
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 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (310)
3125

>  <Formula> (310)
C26H25F2N3O6

>  <MolWeight> (310)
513.4900064

>  <Cat> (310)
S7311

>  <Name> (310)
Q-VD-Oph

>  <Synonyms> (310)
N/A

>  <Target> (310)
Caspase

>  <Form> (310)
Free Base

>  <CAS> (310)
1135695-98-5

>  <URL> (310)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/06292109282D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1000    7.2746    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
  6  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  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
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (311)
3188

>  <Formula> (311)
C20H22N2O7S

>  <MolWeight> (311)
434.46288

>  <Cat> (311)
S8136

>  <Name> (311)
Sivelestat (ONO-5046)

>  <Synonyms> (311)
ONO5046, LY544349, EI546

>  <Target> (311)
Serine Protease

>  <Form> (311)
Free Base

>  <CAS> (311)
127373-66-4

>  <URL> (311)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
Tubercidin.cdx
csChFnd80/06292109282D

 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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    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2145    2.8692    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
  1  6  2  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (312)
3213

>  <Formula> (312)
C11H14N4O4

>  <MolWeight> (312)
266.25326

>  <Cat> (312)
S8095

>  <Name> (312)
Tubercidin

>  <Synonyms> (312)
7-deaza-adenosine

>  <Target> (312)
DNA/RNA Synthesis

>  <Form> (312)
Free Base

>  <CAS> (312)
69-33-0

>  <URL> (312)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/06292109282D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 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
 18 20  1  6  0  0  0
 19 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
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (313)
3232

>  <Formula> (313)
C29H50O2

>  <MolWeight> (313)
430.7061

>  <Cat> (313)
S4686

>  <Name> (313)
Vitamin E

>  <Synonyms> (313)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (313)
COX,VEGFR

>  <Form> (313)
Free Base

>  <CAS> (313)
21590

>  <URL> (313)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/06292109282D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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> (314)
3235

>  <Formula> (314)
C26H27F4N3O7

>  <MolWeight> (314)
569.5020928

>  <Cat> (314)
S7775

>  <Name> (314)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (314)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (314)
Caspase

>  <Form> (314)
Free Base

>  <CAS> (314)
254750-02-2

>  <URL> (314)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$

csChFnd80/06292109282D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (315)
3250

>  <Formula> (315)
R

>  <Cat> (315)
S7377

>  <Name> (315)
Aprotinin

>  <Synonyms> (315)
N/A

>  <Target> (315)
Serine Protease

>  <CAS> (315)
9087-70-1

>  <URL> (315)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Shikonin.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (316)
3268

>  <Formula> (316)
C16H16O5

>  <MolWeight> (316)
288.29524

>  <Cat> (316)
S8279

>  <Name> (316)
Shikonin

>  <Synonyms> (316)
N/A

>  <Target> (316)
Others

>  <Form> (316)
Free Base

>  <CAS> (316)
517-89-5

>  <URL> (316)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/06292109282D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (317)
3269

>  <Formula> (317)
C22H30N6O2

>  <MolWeight> (317)
410.5126

>  <Cat> (317)
S7221

>  <Name> (317)
GS-9620

>  <Synonyms> (317)
N/A

>  <Target> (317)
Others

>  <Form> (317)
Free Base

>  <CAS> (317)
1228585-88-3

>  <URL> (317)
http://www.selleckchem.com/products/gs-9620.html

$$$$
ZK756326.cdx
csChFnd80/06292109282D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (318)
3282

>  <Formula> (318)
C21H30Cl2N2O3

>  <MolWeight> (318)
429.3805

>  <Cat> (318)
S8324

>  <Name> (318)
ZK756326 2HCl

>  <Synonyms> (318)
N/A

>  <Target> (318)
CXCR

>  <Form> (318)
Dihydrochloride

>  <CAS> (318)
874911-96-3

>  <URL> (318)
http://www.selleckchem.com/products/zk756326.html

$$$$
UNC0638.cdx
csChFnd80/06292109282D

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C30H47N5O2

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>  <Cat> (319)
S8071

>  <Name> (319)
UNC0638

>  <Synonyms> (319)
N/A

>  <Target> (319)
Histone Methyltransferase

>  <Form> (319)
Free Base

>  <CAS> (319)
1255580-76-7

>  <URL> (319)
http://www.selleckchem.com/products/unc0638.html

$$$$
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>  <Mol_ID> (320)
3385

>  <Formula> (320)
C23H28N8O

>  <MolWeight> (320)
432.52142

>  <Cat> (320)
S7992

>  <Name> (320)
LDC4297 (LDC044297)

>  <Synonyms> (320)
N/A

>  <Target> (320)
CDK

>  <Form> (320)
Free Base

>  <CAS> (320)
1453834-21-3

>  <URL> (320)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

$$$$
DAPTA.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (321)
3422

>  <Formula> (321)
C35H56N10O15

>  <MolWeight> (321)
856.87714

>  <Cat> (321)
S8501

>  <Name> (321)
DAPTA

>  <Synonyms> (321)
D-Ala-peptide T-amide, peptide T

>  <Target> (321)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (321)
free base

>  <CAS> (321)
106362-34-9

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

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (322)
3487

>  <Formula> (322)
C8H10O

>  <MolWeight> (322)
122.1644

>  <Cat> (322)
S3703

>  <Name> (322)
Phenethyl alcohol

>  <Synonyms> (322)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (322)
Others

>  <Form> (322)
free base

>  <CAS> (322)
22258

>  <URL> (322)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/06292109282D

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3490

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S8588

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ACSS2 inhibitor

>  <Synonyms> (323)
N/A

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ACSS2

>  <Form> (323)
free base

>  <CAS> (323)
508186-14-9

>  <URL> (323)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
FM-381.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (324)
3517

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C24H24N6O2

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FM-381

>  <Synonyms> (324)
N/A

>  <Target> (324)
JAK3

>  <Form> (324)
free base

>  <CAS> (324)
No

>  <URL> (324)
http://www.selleckchem.com/products/fm-381.html

$$$$
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csChFnd80/06292109282D

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3528

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C19H14N2O6

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OSS-128167

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SIRT6-IN-1

>  <Target> (325)
SIRT6,SIRT1,SIRT2

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free base

>  <CAS> (325)
887686-02-4

>  <URL> (325)
http://www.selleckchem.com/products/oss-128167.html

$$$$
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 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (326)
3541

>  <Formula> (326)
C38H44N2O6

>  <MolWeight> (326)
624.76576

>  <Cat> (326)
S5144

>  <Name> (326)
Neferine

>  <Synonyms> (326)
(R)-1,2-Dimethoxyaporphine

>  <Target> (326)
Others

>  <Form> (326)
free base

>  <CAS> (326)
2292-16-2

>  <URL> (326)
http://www.selleckchem.com/products/neferine.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/06292109282D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (327)
3556

>  <Formula> (327)
C11H19NO9

>  <MolWeight> (327)
309.26986

>  <Cat> (327)
S4792

>  <Name> (327)
N-Acetylneuraminic acid

>  <Synonyms> (327)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (327)
Others

>  <Form> (327)
free base

>  <CAS> (327)
131-48-6

>  <URL> (327)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/06292109282D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (328)
3566

>  <Formula> (328)
C14H8O2

>  <MolWeight> (328)
208.21212

>  <Cat> (328)
S5168

>  <Name> (328)
Anthraquinone

>  <Synonyms> (328)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (328)
Others

>  <Form> (328)
free base

>  <CAS> (328)
84-65-1

>  <URL> (328)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/06292109282D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2473    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1809    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.3253    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
  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
  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 10 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 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  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 19  1  0  0  0  0
 18 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 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 28  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (329)
3644

>  <Formula> (329)
C40H52Cl2N8O6

>  <MolWeight> (329)
811.79688

>  <Cat> (329)
S5062

>  <Name> (329)
Daclatasvir Digydrochloride

>  <Synonyms> (329)
N/A

>  <Target> (329)
HCV Protease

>  <Form> (329)
dihydrochloride 

>  <CAS> (329)
1009119-65-6

>  <URL> (329)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/06292109282D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  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  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (330)
3657

>  <Formula> (330)
C19H14ClNO4

>  <MolWeight> (330)
355.77176

>  <Cat> (330)
S5249

>  <Name> (330)
Coptisine chloride

>  <Synonyms> (330)
Q-100696, NSC-119754

>  <Target> (330)
Others

>  <Form> (330)
chloride 

>  <CAS> (330)
6020-18-4

>  <URL> (330)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/06292109282D

 33 34  0  0  0  0  0  0  0  0999 V2000
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 11  3  1  0  0  0  0
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 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
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 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
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 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
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 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (331)
3706

>  <Formula> (331)
C20H20FKN6O5

>  <MolWeight> (331)
482.5067032

>  <Cat> (331)
S5245

>  <Name> (331)
Raltegravir potassium

>  <Synonyms> (331)
N/A

>  <Target> (331)
Integrase,HIV Protease

>  <Form> (331)
potassium salt

>  <CAS> (331)
871038-72-1

>  <URL> (331)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/06292109282D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (332)
3709

>  <Formula> (332)
C10H13FN2O5

>  <MolWeight> (332)
260.2190232

>  <Cat> (332)
S5307

>  <Name> (332)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (332)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (332)
HCV Protease

>  <Form> (332)
free base

>  <CAS> (332)
863329-66-2

>  <URL> (332)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/06292109282D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
3710

>  <Formula> (333)
C50H67N7O8

>  <MolWeight> (333)
894.10908

>  <Cat> (333)
S5403

>  <Name> (333)
Ombitasvir(ABT-267)

>  <Synonyms> (333)
N/A

>  <Target> (333)
HCV Protease

>  <Form> (333)
free base

>  <CAS> (333)
1258226-87-7

>  <URL> (333)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/06292109282D

 56 63  0  0  0  0  0  0  0  0999 V2000
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   10.1169    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1783    8.6623    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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 30 31  2  0  0  0  0
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 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
  3  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  6  0  0  0
  9 10  1  0  0  0  0
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  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  2  6  2  0  0  0  0
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 25 26  1  0  0  0  0
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 44 40  1  0  0  0  0
 40 45  1  0  0  0  0
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 46 44  1  0  0  0  0
 39 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39  8  1  6  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
3711

>  <Formula> (334)
C40H43N7O7S

>  <MolWeight> (334)
765.87712

>  <Cat> (334)
S5404

>  <Name> (334)
Paritaprevir(ABT-450)

>  <Synonyms> (334)
N/A

>  <Target> (334)
HCV Protease

>  <Form> (334)
free base

>  <CAS> (334)
1216941-48-8

>  <URL> (334)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S4890 Bifendate.cdx
csChFnd80/06292109282D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   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
  1  4  2  0  0  0  0
  2  5  2  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  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
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 13 20  1  0  0  0  0
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 14 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (335)
3723

>  <Formula> (335)
C20H18O10

>  <MolWeight> (335)
418.35092

>  <Cat> (335)
S4890

>  <Name> (335)
Bifendate

>  <Synonyms> (335)
N/A

>  <Target> (335)
Reverse Transcriptase

>  <Form> (335)
free base

>  <CAS> (335)
73536-69-3

>  <URL> (335)
http://selleckchem.com/products/bifendate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/06292109282D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (336)
3739

>  <Formula> (336)
C10H16N5O8P

>  <MolWeight> (336)
365.236501

>  <Cat> (336)
S5284

>  <Name> (336)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (336)
5'-Adenylic acid, 5'-AMP

>  <Target> (336)
AMPK

>  <Form> (336)
hydrate 

>  <CAS> (336)
18422-05-4

>  <URL> (336)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/06292109282D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
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  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (337)
3742

>  <Formula> (337)
C8H10NO6P

>  <MolWeight> (337)
247.141861

>  <Cat> (337)
S5311

>  <Name> (337)
Pyridoxal phosphate

>  <Synonyms> (337)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (337)
Vitamin

>  <Form> (337)
free base

>  <CAS> (337)
54-47-7

>  <URL> (337)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/06292109282D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  2  0  0  0  0
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 10  8  1  0  0  0  0
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  2 30  2  0  0  0  0
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 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (338)
3745

>  <Formula> (338)
C26H27N3O5S

>  <MolWeight> (338)
493.57468

>  <Cat> (338)
S5402

>  <Synonyms> (338)
N/A

>  <Target> (338)
HCV Protease

>  <Form> (338)
free base

>  <CAS> (338)
1132935-63-7

>  <URL> (338)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/06292109282D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8383    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1849    2.1274    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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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (339)
3751

>  <Formula> (339)
C21H29ClN2O5

>  <MolWeight> (339)
424.91836

>  <Cat> (339)
S5483

>  <Name> (339)
Tribenzagan Hydrochloride

>  <Synonyms> (339)
Tribenzagan Hydrochloride

>  <Target> (339)
Others

>  <Form> (339)
hydrochloride 

>  <CAS> (339)
554-92-7

>  <URL> (339)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/06292109282D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
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 10  8  1  0  0  0  0
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  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (340)
3752

>  <Formula> (340)
C12H22ClN

>  <MolWeight> (340)
215.76278

>  <Cat> (340)
S5484

>  <Name> (340)
Rimantadine Hydrochloride

>  <Synonyms> (340)
N/A

>  <Target> (340)
DNA/RNA Synthesis

>  <Form> (340)
hydrochloride 

>  <CAS> (340)
1501-84-4

>  <URL> (340)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/06292109282D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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 10  5  1  1  0  0  0
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  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (341)
3753

>  <Formula> (341)
C14H18N6O

>  <MolWeight> (341)
286.33232

>  <Cat> (341)
S5215

>  <Name> (341)
Abacavir

>  <Synonyms> (341)
N/A

>  <Target> (341)
Reverse Transcriptase

>  <Form> (341)
free base

>  <CAS> (341)
136470-78-5

>  <URL> (341)
http://selleckchem.com/products/abacavir.html

$$$$
S5246 Entecavir.cdx
csChFnd80/06292109282D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    1.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1966    7.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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 10 15  1  0  0  0  0
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 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
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 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (342)
3770

>  <Formula> (342)
C12H15N5O3

>  <MolWeight> (342)
277.2792

>  <Cat> (342)
S5246

>  <Name> (342)
Entecavir

>  <Synonyms> (342)
N/A

>  <Target> (342)
Reverse Transcriptase

>  <Form> (342)
free base

>  <CAS> (342)
142217-69-4

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

$$$$
S5250 Darunavir.cdx
csChFnd80/06292109282D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
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 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
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 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
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 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (343)
3771

>  <Formula> (343)
C27H37N3O7S

>  <MolWeight> (343)
547.66358

>  <Cat> (343)
S5250

>  <Name> (343)
Darunavir

>  <Synonyms> (343)
TMC114

>  <Target> (343)
HIV Protease

>  <Form> (343)
free base

>  <CAS> (343)
206361-99-1

>  <URL> (343)
http://selleckchem.com/products/darunavir.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/06292109282D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (344)
3784

>  <Formula> (344)
C10H15N5O5

>  <MolWeight> (344)
285.2566

>  <Cat> (344)
S5297

>  <Name> (344)
Vidarabine monohydrate

>  <Synonyms> (344)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (344)
DNA/RNA Synthesis

>  <Form> (344)
hydrate 

>  <CAS> (344)
24356-66-9

>  <URL> (344)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/06292109282D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (345)
3813

>  <Formula> (345)
C10H17N

>  <MolWeight> (345)
151.24868

>  <Cat> (345)
S5499

>  <Name> (345)
Amantadine

>  <Synonyms> (345)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (345)
Anti-infection

>  <Form> (345)
free base

>  <CAS> (345)
768-94-5

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

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/06292109282D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    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
    4.8497    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
    2.4249    2.1000    0.0000 C   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
    5.3286    4.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2124    5.6000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    1.1636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (346)
3894

>  <Formula> (346)
C8H6Cl2F3NO

>  <MolWeight> (346)
260.0405496

>  <Cat> (346)
S5423

>  <Name> (346)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (346)
N/A

>  <Target> (346)
Reverse Transcriptase

>  <Form> (346)
hydrochloride 

>  <CAS> (346)
173676-59-0

>  <URL> (346)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/06292109282D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
    4.8497    3.5000    0.0000 O   0  0  0  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
    7.2746    6.3000    0.0000 O   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    4.2000    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  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
    8.4870    0.0000    0.0000 O   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
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (347)
3916

>  <Formula> (347)
C21H20O12

>  <MolWeight> (347)
464.3763

>  <Cat> (347)
S5453

>  <Name> (347)
Hyperoside

>  <Synonyms> (347)
Hyperin, Quercetin 3-galactoside

>  <Target> (347)
Others

>  <Form> (347)
free base

>  <CAS> (347)
482-36-0

>  <URL> (347)
http://selleckchem.com/products/hyperoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/06292109282D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (348)
3921

>  <Formula> (348)
C29H36O15

>  <MolWeight> (348)
624.58714

>  <Cat> (348)
S5458

>  <Name> (348)
Verbascoside

>  <Synonyms> (348)
Acteoside, Kusaginin

>  <Target> (348)
Immunology & Inflammation related

>  <Form> (348)
free base

>  <CAS> (348)
61276-17-3

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

$$$$
S5459 Aucubin.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (349)
3922

>  <Formula> (349)
C15H22O9

>  <MolWeight> (349)
346.32978

>  <Cat> (349)
S5459

>  <Name> (349)
Aucubin

>  <Synonyms> (349)
Rhinanthin

>  <Target> (349)
Immunology & Inflammation related

>  <Form> (349)
free base

>  <CAS> (349)
479-98-1

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

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (350)
3926

>  <Formula> (350)
C32H50O8

>  <MolWeight> (350)
562.7346

>  <Cat> (350)
S5463

>  <Name> (350)
Curcurbitacin IIA

>  <Synonyms> (350)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (350)
Immunology & Inflammation related

>  <Form> (350)
free base

>  <CAS> (350)
58546-34-2

>  <URL> (350)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (351)
3965

>  <Formula> (351)
C24H26N4O5S

>  <MolWeight> (351)
482.55204

>  <Cat> (351)
S5552

>  <Name> (351)
Amenamevir

>  <Synonyms> (351)
ASP2151

>  <Form> (351)
free base

>  <CAS> (351)
841301-32-4

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

$$$$
S5554 Lanatoside C.cdx
csChFnd80/06292109282D

 72 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (352)
3967

>  <Formula> (352)
C49H76O20

>  <MolWeight> (352)
985.11574

>  <Cat> (352)
S5554

>  <Name> (352)
Lanatoside C

>  <Synonyms> (352)
N/A

>  <Target> (352)
ATPase

>  <Form> (352)
free base

>  <CAS> (352)
17575-22-3

>  <URL> (352)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/06292109282D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (353)
3986

>  <Formula> (353)
C9H14ClN3O5

>  <MolWeight> (353)
279.67756

>  <Cat> (353)
S5582

>  <Name> (353)
Cytarabine hydrochloride

>  <Synonyms> (353)
N/A

>  <Target> (353)
DNA/RNA Synthesis

>  <Form> (353)
hydrochloride 

>  <CAS> (353)
69-74-9

>  <URL> (353)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/06292109282D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (354)
3996

>  <Formula> (354)
C10H16

>  <MolWeight> (354)
136.23404

>  <Cat> (354)
S5596

>  <Name> (354)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (354)
N/A

>  <Target> (354)
Others

>  <Form> (354)
free base

>  <CAS> (354)
785-26-4

>  <URL> (354)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5630 L-lysine.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (355)
4004

>  <Formula> (355)
C6H14N2O2

>  <MolWeight> (355)
146.18756

>  <Cat> (355)
S5630

>  <Name> (355)
L-lysine

>  <Synonyms> (355)
N/A

>  <Target> (355)
Others

>  <Form> (355)
free base

>  <CAS> (355)
56-87-1

>  <URL> (355)
http://selleckchem.com/products/l-proline.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/06292109282D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (356)
4019

>  <Formula> (356)
C9H10N2O5

>  <MolWeight> (356)
226.1861

>  <Cat> (356)
S4984

>  <Name> (356)
2,2'-Cyclouridine

>  <Target> (356)
Others

>  <Form> (356)
free base

>  <CAS> (356)
3736-77-4

>  <URL> (356)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/06292109282D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   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  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (357)
4039

>  <Formula> (357)
C23H28O8

>  <MolWeight> (357)
432.46362

>  <Cat> (357)
S5373

>  <Name> (357)
Pseudolaric Acid B

>  <Synonyms> (357)
N/A

>  <Target> (357)
p38

>  <Form> (357)
S5369

>  <CAS> (357)
82508-31-4 

>  <URL> (357)
http://selleckchem.com/products/.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    6.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5913    7.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    5.0376    0.0000 O   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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (358)
4042

>  <Formula> (358)
C23H24O4

>  <MolWeight> (358)
364.43426

>  <Cat> (358)
S5393

>  <Name> (358)
Cyclofenil

>  <Synonyms> (358)
F-6066; H-3452

>  <Target> (358)
estrogen receptor

>  <Form> (358)
free base

>  <CAS> (358)
2624-43-3

>  <URL> (358)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/06292109282D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  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
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (359)
4054

>  <Formula> (359)
C10H7N3O4S

>  <MolWeight> (359)
265.24528

>  <Cat> (359)
S5394

>  <Name> (359)
 Tizoxanide

>  <Target> (359)
HCV Protease

>  <Form> (359)
free base

>  <CAS> (359)
173903-47-4

>  <URL> (359)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/06292109282D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    7.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    9.1865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7576    3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    9.1351    0.0000 Na  0  3  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (360)
4080

>  <Formula> (360)
C9H12N5NaO4

>  <MolWeight> (360)
277.21245

>  <Cat> (360)
S5065

>  <Name> (360)
Ganciclovir sodium

>  <Synonyms> (360)
N/A

>  <Target> (360)
others

>  <CAS> (360)
107910-75-8

>  <URL> (360)
http://selleckchem.com/products/.html

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/06292109282D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
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 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
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 17 12  1  0  0  0  0
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 19 21  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (361)
4105

>  <Formula> (361)
C17H17NO4

>  <MolWeight> (361)
299.32118

>  <Cat> (361)
S9340

>  <Name> (361)
Bz-RS-ISer(3-Ph)-Ome

>  <Form> (361)
free base

>  <CAS> (361)
32981-85-4

$$$$
S9347 Allitol.cdx
csChFnd80/06292109282D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (362)
4108

>  <Formula> (362)
C6H14O6

>  <MolWeight> (362)
182.17176

>  <Cat> (362)
S9347

>  <Name> (362)
Allitol

>  <Form> (362)
free base

>  <CAS> (362)
488-44-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/06292109282D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4809    2.6481    0.0000 O   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  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (363)
4123

>  <Formula> (363)
C15H24N2O2

>  <MolWeight> (363)
264.36326

>  <Cat> (363)
S9384

>  <Name> (363)
Sophocarpine Monohydrate

>  <Form> (363)
free base

>  <CAS> (363)
 145572-44-7

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/06292109282D

 67 72  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (364)
4131

>  <Formula> (364)
C41H32O26

>  <MolWeight> (364)
940.67718

>  <Cat> (364)
S9399

>  <Name> (364)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (364)
free base

>  <CAS> (364)
14937-32-7

$$$$
S9443 Schisantherin B.cdx
csChFnd80/06292109282D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (365)
4171

>  <Formula> (365)
C28H34O9

>  <MolWeight> (365)
514.56416

>  <Cat> (365)
S9443

>  <Name> (365)
Schisantherin B

>  <Form> (365)
free base

>  <CAS> (365)
58546-55-7

$$$$

csChFnd80/06292109282D

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4215

>  <Formula> (366)
C21H18F3N3O5

>  <MolWeight> (366)
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>  <Cat> (366)
S5911

>  <Name> (366)
Bictegravir

>  <Synonyms> (366)
GS-9883

>  <Target> (366)
Integrase

>  <Form> (366)
Free Base

>  <CAS> (366)
1611493-60-7

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

$$$$

csChFnd80/06292109282D

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4255

>  <Formula> (367)
C28H30FN3O4

>  <MolWeight> (367)
491.5539032

>  <Cat> (367)
S8723

>  <Name> (367)
ABBV-744

>  <Synonyms> (367)
N/A

>  <Target> (367)
Epigenetic Reader Do

>  <Form> (367)
Free Base

>  <CAS> (367)
2138861-99-9

>  <URL> (367)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/06292109282D

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M  END
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>  <Formula> (368)
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>  <MolWeight> (368)
328.36724

>  <Cat> (368)
S8729

>  <Name> (368)
AZ32

>  <Synonyms> (368)
N/A

>  <Target> (368)
ATM/ATR

>  <Form> (368)
Free Base

>  <CAS> (368)
No CAS

>  <URL> (368)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (369)
4264

>  <Formula> (369)
C17H22N4O3S2

>  <MolWeight> (369)
394.51158

>  <Cat> (369)
S8750

>  <Name> (369)
NGI-1(ML414)

>  <Synonyms> (369)
N/A

>  <Target> (369)
Others

>  <Form> (369)
Free Base

>  <CAS> (369)
790702-57-7

>  <URL> (369)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/06292109282D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.1347    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
  2  7  1  0  0  0  0
  4  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
  8 12  1  0  0  0  0
 12 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
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 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 13 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
  7 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
 16 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
>  <Mol_ID> (370)
4267

>  <Formula> (370)
C23H24ClF2NO3

>  <MolWeight> (370)
435.8913664

>  <Cat> (370)
S8756

>  <Name> (370)
XRK3F2

>  <Synonyms> (370)
N/A

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <CAS> (370)
No CAS

>  <URL> (370)
http://www.selleckchem.com/products/xrk3f2.html

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/06292109282D

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.2368    0.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    2.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5157    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  6  1  0  0  0  0
  7 18  2  0  0  0  0
  6 19  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (371)
4282

>  <Formula> (371)
C18H14O3

>  <MolWeight> (371)
278.30196

>  <Cat> (371)
S9020

>  <Name> (371)
Dihydrotanshinone I

>  <Form> (371)
free base

>  <CAS> (371)
87205-99-0

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/06292109282D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1905    3.5004    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
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  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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 13 15  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 23 24  1  0  0  0  0
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  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (372)
4288

>  <Formula> (372)
C25H24O12

>  <MolWeight> (372)
516.45086

>  <Cat> (372)
S9034

>  <Name> (372)
Isochlorogenic acid C

>  <Form> (372)
free base

>  <CAS> (372)
57378-72-0

$$$$
S9063 Harringtonine.cdx
csChFnd80/06292109282D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (373)
4307

>  <Formula> (373)
C28H37NO9

>  <MolWeight> (373)
531.59468

>  <Cat> (373)
S9063

>  <Name> (373)
Harringtonine

>  <Form> (373)
free base

>  <CAS> (373)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/06292109282D

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S9070 Isoxanthohumol.cdx
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70872-29-6

$$$$
S9078 Epigoitrin.cdx
csChFnd80/06292109282D

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free base

>  <CAS> (376)
1072-93-1

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (377)
4322

>  <Formula> (377)
C53H90O22

>  <MolWeight> (377)
1079.2685

>  <Cat> (377)
S9079

>  <Name> (377)
Ginsenoside Rb2

>  <Form> (377)
free base

>  <CAS> (377)
11021-13-9

$$$$
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M  END
>  <Mol_ID> (378)
4324

>  <Formula> (378)
C59H96O26

>  <MolWeight> (378)
1221.37794

>  <Cat> (378)
S9081

>  <Name> (378)
Anemoside B4

>  <CAS> (378)
129741-57-7

$$$$
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csChFnd80/06292109282D

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23094-69-1

$$$$
S9099 Orientin.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (380)
4341

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C21H20O11

>  <MolWeight> (380)
448.3769

>  <Cat> (380)
S9099

>  <Name> (380)
Orientin

>  <Form> (380)
free base

>  <CAS> (380)
28608-75-5

$$$$
S9120 Scutellarein.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (381)
4358

>  <Formula> (381)
C15H10O6

>  <MolWeight> (381)
286.2363

>  <Cat> (381)
S9120

>  <Name> (381)
Scutellarein

>  <CAS> (381)
529-53-3

$$$$
S9123 Eriodictyol.cdx
csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
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4361

>  <Formula> (382)
C15H12O6

>  <MolWeight> (382)
288.25218

>  <Cat> (382)
S9123

>  <Name> (382)
Eriodictyol

>  <Form> (382)
free base

>  <CAS> (382)
552-58-9

$$$$
S9133 Chicoric acid.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (383)
4368

>  <Formula> (383)
C22H18O12

>  <MolWeight> (383)
474.37112

>  <Cat> (383)
S9133

>  <Name> (383)
Chicoric acid

>  <Form> (383)
free base

>  <CAS> (383)
70831-56-0

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/06292109282D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  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
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (384)
4371

>  <Formula> (384)
C16H18O9

>  <MolWeight> (384)
354.30872

>  <Cat> (384)
S9136

>  <Name> (384)
Neochlorogenic acid

>  <Form> (384)
free base

>  <CAS> (384)
906-33-2

$$$$
S9154 Chelidonine.cdx
csChFnd80/06292109282D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 H   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  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (385)
4386

>  <Formula> (385)
C20H19NO5

>  <MolWeight> (385)
353.36856

>  <Cat> (385)
S9154

>  <Name> (385)
Chelidonine

>  <Form> (385)
free base

>  <CAS> (385)
476-32-4

$$$$
S9204 Oroxylin A.cdx
csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    0.0000 C   0  0  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (386)
4419

>  <Formula> (386)
C16H12O5

>  <MolWeight> (386)
284.26348

>  <Cat> (386)
S9204

>  <Name> (386)
Oroxylin A

>  <Form> (386)
free base

>  <CAS> (386)
480-11-5

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/06292109282D

 65 69  0  0  0  0  0  0  0  0999 V2000
   17.7350   10.9481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9443   10.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1558   10.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1612   12.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9448   13.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7300   12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    6.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5723    5.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7818    4.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9991    5.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0062    6.8785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7960    7.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4361    2.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4361    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8471    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0499    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    2.7832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    5.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    4.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4825    3.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6709    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    5.5485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9145    4.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1296    5.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669    6.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9782    7.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    6.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3701    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    6.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014    6.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5723    8.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2145    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2072    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8174    9.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371   14.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3629   10.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3702   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5185   11.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371    8.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1538   15.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207   15.1486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9836    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5507    2.6906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8443   15.1251    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   12.8545    2.6553    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 16  1  0  0  0  0
 13 35  1  6  0  0  0
 17 18  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  1  2  1  0  0  0  0
 23 38  2  0  0  0  0
  1  6  1  0  0  0  0
 31 39  1  0  0  0  0
  2  3  1  0  0  0  0
 31 40  1  0  0  0  0
 17 21  1  0  0  0  0
 32 41  1  6  0  0  0
 18 19  1  0  0  0  0
 29 42  1  6  0  0  0
 19 20  1  0  0  0  0
 26 43  1  6  0  0  0
 20 22  1  0  0  0  0
 17 44  1  6  0  0  0
 21 22  1  0  0  0  0
 18 45  1  6  0  0  0
  3  4  1  0  0  0  0
 13 46  1  1  0  0  0
  7 12  1  0  0  0  0
 22 47  1  1  0  0  0
  8  9  1  0  0  0  0
 25 48  1  1  0  0  0
  9 10  1  0  0  0  0
 30 49  1  1  0  0  0
 41  7  1  0  0  0  0
 21 24  2  0  0  0  0
  9 50  1  1  0  0  0
 22 26  1  0  0  0  0
  7 51  1  1  0  0  0
 25 23  1  0  0  0  0
 11 52  1  1  0  0  0
 23 24  1  0  0  0  0
 10 53  1  6  0  0  0
 25 26  1  0  0  0  0
 12 54  1  6  0  0  0
 54  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5 55  1  6  0  0  0
 11 12  1  0  0  0  0
  3 56  1  6  0  0  0
 13 14  1  0  0  0  0
  4 57  1  1  0  0  0
  4  5  1  0  0  0  0
  1 58  1  1  0  0  0
 25 29  1  0  0  0  0
  2 59  1  1  0  0  0
 26 27  1  0  0  0  0
 55 60  2  0  0  0  0
 27 28  1  0  0  0  0
 55 61  1  0  0  0  0
 28 30  1  0  0  0  0
 50 62  2  0  0  0  0
 29 30  1  0  0  0  0
 50 63  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (387)
4430

>  <Formula> (387)
C42H60K2O16

>  <MolWeight> (387)
899.1128

>  <Cat> (387)
S9222

>  <Name> (387)
Dipotassium glycyrrhizinate

>  <Form> (387)
free base

>  <CAS> (387)
68797-35-3

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/06292109282D

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    8.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (388)
4432

>  <Formula> (388)
C28H36O10

>  <MolWeight> (388)
532.57944

>  <Cat> (388)
S9224

>  <Name> (388)
Dehydroandrographolide Succinate

>  <Form> (388)
free base

>  <CAS> (388)
786593-06-4

$$$$
S9228 Schisandrin C.cdx
csChFnd80/06292109282D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (389)
4438

>  <Formula> (389)
C22H24O6

>  <MolWeight> (389)
384.42236

>  <Cat> (389)
S9228

>  <Name> (389)
Schisandrin C

>  <Form> (389)
free base

>  <CAS> (389)
61301-33-5

$$$$
S9252 Corydaline.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (390)
4457

>  <Formula> (390)
C22H27NO4

>  <MolWeight> (390)
369.45408

>  <Cat> (390)
S9252

>  <Name> (390)
Corydaline

>  <Form> (390)
free base

>  <CAS> (390)
518-69-4

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/06292109282D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (391)
4462

>  <Formula> (391)
C18H18O6

>  <MolWeight> (391)
330.33192

>  <Cat> (391)
S9257

>  <Name> (391)
Acetylshikonin

>  <Form> (391)
free base

>  <CAS> (391)
24502-78-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/06292109282D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   17.3368    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    7.6992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7329    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    8.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    5.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    8.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (392)
4464

>  <Formula> (392)
C27H22O12

>  <MolWeight> (392)
538.45638

>  <Cat> (392)
S9259

>  <Name> (392)
Lithospermic acid

>  <Form> (392)
free base

>  <CAS> (392)
28831-65-4

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/06292109282D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    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  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  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
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (393)
4471

>  <Formula> (393)
C25H24O12

>  <MolWeight> (393)
516.45086

>  <Cat> (393)
S9274

>  <Name> (393)
Isochlorogenic acid B

>  <Form> (393)
free base

>  <CAS> (393)
14534-61-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/06292109282D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   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  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (394)
4479

>  <Formula> (394)
C25H24O12

>  <MolWeight> (394)
516.45086

>  <Cat> (394)
S9282

>  <Name> (394)
Isochlorogenic acid A

>  <Form> (394)
free base

>  <CAS> (394)
2450-53-5

$$$$
S9287 Genkwanin.cdx
csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8520    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    4.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    6.3078    0.0000 O   0  0  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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  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  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (395)
4484

>  <Formula> (395)
C16H12O5

>  <MolWeight> (395)
284.26348

>  <Cat> (395)
S9287

>  <Name> (395)
Genkwanin

>  <Form> (395)
free base

>  <CAS> (395)
437-64-9

$$$$
S9288 Casticin.cdx
csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

>  <CAS> (396)
479-91-4

$$$$
S9301 Verbenalin.cdx
csChFnd80/06292109282D

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4495

>  <Formula> (397)
C17H24O10

>  <MolWeight> (397)
388.36646

>  <Cat> (397)
S9301

>  <Name> (397)
Verbenalin

>  <Form> (397)
free base

>  <CAS> (397)
548-37-8

$$$$
S9303 Saikosaponin B2.cdx
csChFnd80/06292109282D

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>  <Mol_ID> (398)
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>  <Formula> (398)
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>  <MolWeight> (398)
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>  <Cat> (398)
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>  <Name> (398)
Saikosaponin B2

>  <Form> (398)
free base

>  <CAS> (398)
58316-41-9

$$$$
S9311 Germacrone.cdx
csChFnd80/06292109282D

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4501

>  <Formula> (399)
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>  <MolWeight> (399)
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>  <Cat> (399)
S9311

>  <Name> (399)
Germacrone

>  <Form> (399)
free base

>  <CAS> (399)
6902-91-6

$$$$
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csChFnd80/06292109282D

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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    6.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (400)
4603

>  <Formula> (400)
C36H62O8

>  <MolWeight> (400)
622.87268

>  <Cat> (400)
S9036

>  <Name> (400)
(20R)Ginsenoside Rh2

>  <Form> (400)
free base

>  <CAS> (400)
112246-15-8

$$$$
S9010 Bevirimat.cdx
csChFnd80/06292109282D

 46 50  0  0  0  0  0  0  0  0999 V2000
   14.6143    6.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 28 30  1  0  0  0  0
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 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (401)
4607

>  <Formula> (401)
C36H56O6

>  <MolWeight> (401)
584.82624

>  <Cat> (401)
S9010

>  <Name> (401)
Bevirimat

>  <Form> (401)
free base

>  <CAS> (401)
174022-42-5

$$$$
S9018 Luteoloside.cdx
csChFnd80/06292109282D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    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
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   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    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 17 21  1  6  0  0  0
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 14 12  1  1  0  0  0
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  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (402)
4611

>  <Formula> (402)
C21H20O11

>  <MolWeight> (402)
448.3769

>  <Cat> (402)
S9018

>  <Name> (402)
Luteoloside

>  <Form> (402)
free base

>  <CAS> (402)
1268798

$$$$
S9040 Maslinic acid.cdx
csChFnd80/06292109282D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (403)
4615

>  <Formula> (403)
C30H48O4

>  <MolWeight> (403)
472.69972

>  <Cat> (403)
S9040

>  <Name> (403)
Maslinic acid

>  <Form> (403)
free base

>  <CAS> (403)
4373-41-5

$$$$
S5732 Sebacic acid.cdx
csChFnd80/06292109282D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (404)
4628

>  <Formula> (404)
C10H18O4

>  <MolWeight> (404)
202.24752

>  <Cat> (404)
S5732

>  <Name> (404)
Sebacic acid

>  <Target> (404)
Others

>  <Form> (404)
free base

>  <CAS> (404)
111-20-6

>  <URL> (404)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/06292109282D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (405)
4630

>  <Formula> (405)
C18H16O5

>  <MolWeight> (405)
312.31664

>  <Cat> (405)
S9328

>  <Name> (405)
5,6,7-Trimethoxyflavone

>  <Form> (405)
free base

>  <CAS> (405)
973-67-1

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/06292109282D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4999    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
  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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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (406)
4632

>  <Formula> (406)
C11H12O4

>  <MolWeight> (406)
208.21058

>  <Cat> (406)
S9341

>  <Name> (406)
3,4-Dimethoxycinnamic acid

>  <Form> (406)
free base

>  <CAS> (406)
2316-26-9

$$$$
S9338 Octyl gallate.cdx
csChFnd80/06292109282D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (407)
4650

>  <Formula> (407)
C15H22O5

>  <MolWeight> (407)
282.33218

>  <Cat> (407)
S9338

>  <Name> (407)
Octyl gallate

>  <Form> (407)
free base

>  <CAS> (407)
1034-01-1

$$$$
S5652 Elbasvir.cdx
csChFnd80/06292109282D

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M  END
>  <Mol_ID> (408)
4668

>  <Formula> (408)
C49H55N9O7

>  <MolWeight> (408)
882.0171

>  <Cat> (408)
S5652

>  <Name> (408)
Elbasvir

>  <Synonyms> (408)
MK8742

>  <Target> (408)
HCV Protease

>  <Form> (408)
free base

>  <CAS> (408)
1370468-36-2

>  <URL> (408)
http://selleckchem.com/products/elbasvir.html

$$$$

csChFnd80/06292109282D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (409)
4689

>  <Formula> (409)
C21H20FN3O6S

>  <MolWeight> (409)
461.4634032

>  <Cat> (409)
S2071

>  <Name> (409)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (409)
N/A

>  <Target> (409)
Others

>  <Form> (409)
Free Base

>  <CAS> (409)
123447-62-1

>  <URL> (409)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/06292109282D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (410)
4692

>  <Formula> (410)
C20H34AuO9PS

>  <MolWeight> (410)
678.483871

>  <Cat> (410)
S4307

>  <Name> (410)
Auranofin

>  <Synonyms> (410)
SKF39162

>  <Target> (410)
Others

>  <Form> (410)
Free Base

>  <CAS> (410)
34031-32-8

>  <URL> (410)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/06292109282D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (411)
4750

>  <Formula> (411)
C15H14O3

>  <MolWeight> (411)
242.26986

>  <Cat> (411)
S5684

>  <Name> (411)
Lapachol

>  <Synonyms> (411)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (411)
Anti-infection

>  <Form> (411)
Free Base

>  <CAS> (411)
84-79-7

>  <URL> (411)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (412)
4767

>  <Formula> (412)
C38H46F4N6O9S

>  <MolWeight> (412)
838.8652528

>  <Cat> (412)
S5720

>  <Name> (412)
Glecaprevir

>  <Synonyms> (412)
N/A

>  <Target> (412)
HCV Protease

>  <Form> (412)
Free Base

>  <CAS> (412)
1365970-03-1

>  <URL> (412)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (413)
4790

>  <Formula> (413)
C16H20N7O6PS

>  <MolWeight> (413)
469.412061

>  <Cat> (413)
S5754

>  <Name> (413)
Baricitinib phosphate

>  <Synonyms> (413)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (413)
JAK

>  <Form> (413)
phosphate

>  <CAS> (413)
1187595-84-1

>  <URL> (413)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/06292109282D

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>  <Mol_ID> (414)
4841

>  <Formula> (414)
C25H29N3O3

>  <MolWeight> (414)
419.51606

>  <Cat> (414)
S5819

>  <Name> (414)
MRE-269(ACT-333679) 

>  <Synonyms> (414)
N/A

>  <Target> (414)
Immunology & Inflamm

>  <Form> (414)
Free Base

>  <CAS> (414)
475085-57-5

>  <URL> (414)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  1  0  0  0
 14 26  1  1  0  0  0
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  7 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (415)
4892

>  <Formula> (415)
C17H26O11

>  <MolWeight> (415)
406.38174

>  <Cat> (415)
S9474

>  <Name> (415)
Acetylharpagide

>  <Synonyms> (415)
N/A

>  <Target> (415)
Immunology & Inflamm

>  <Form> (415)
Free Base

>  <CAS> (415)
6926-14-3

>  <URL> (415)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/06292109282D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (416)
4894

>  <Formula> (416)
C16H25NO2

>  <MolWeight> (416)
263.3752

>  <Cat> (416)
S9476

>  <Name> (416)
Dendrobine

>  <Form> (416)
Free Base

>  <CAS> (416)
2115-91-5

$$$$

csChFnd80/06292109282D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
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 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (417)
4906

>  <Formula> (417)
C30H46O3

>  <MolWeight> (417)
454.68444

>  <Cat> (417)
S9505

>  <Name> (417)
Oleanonic Acid

>  <Synonyms> (417)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (417)
Others

>  <Form> (417)
Free Base

>  <CAS> (417)
17990-42-0

>  <URL> (417)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/06292109282D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
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 37 42  2  0  0  0  0
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 44 45  2  0  0  0  0
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 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (418)
4922

>  <Formula> (418)
C36H49N5O8S

>  <MolWeight> (418)
711.86796

>  <Cat> (418)
S9567

>  <Name> (418)
Indinavir Sulfate

>  <Synonyms> (418)
Crixivan, L-735524, MK-639

>  <Target> (418)
HIV Protease

>  <Form> (418)
Sulfate

>  <CAS> (418)
157810-81-6

>  <URL> (418)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/06292109282D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (419)
4941

>  <Formula> (419)
C12H18O

>  <MolWeight> (419)
178.27072

>  <Cat> (419)
S6173

>  <Name> (419)
Amylmetacresol

>  <Synonyms> (419)
N/A

>  <Target> (419)
Anti-infection

>  <Form> (419)
free base

>  <CAS> (419)
1300-94-3

>  <URL> (419)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/06292109282D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  0  0  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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (420)
5030

>  <Formula> (420)
C7H6Cl2O

>  <MolWeight> (420)
177.02794

>  <Cat> (420)
S6067

>  <Name> (420)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (420)
N/A

>  <Target> (420)
Anti-infection

>  <Form> (420)
free base

>  <CAS> (420)
1777-82-8

>  <URL> (420)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/06292109282D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   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
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (421)
5063

>  <Formula> (421)
C8H10NO6PR

>  <MolWeight> (421)
247.141861

>  <Cat> (421)
S6115

>  <Name> (421)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (421)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (421)
Others

>  <Form> (421)
hydrate

>  <CAS> (421)
853645-22-4

>  <URL> (421)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/06292109282D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (422)
5104

>  <Formula> (422)
C6H5NO2

>  <MolWeight> (422)
123.1094

>  <Cat> (422)
S6249

>  <Name> (422)
Picolinic acid (PCL 016)

>  <Synonyms> (422)
N/A

>  <Target> (422)
Immunology & Inflamm

>  <Form> (422)
free base

>  <CAS> (422)
98-98-6

>  <URL> (422)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/06292109282D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    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  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
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (423)
5128

>  <Formula> (423)
C10H16

>  <MolWeight> (423)
136.23404

>  <Cat> (423)
S6275

>  <Name> (423)
(?)-¦Â-Pinene

>  <Synonyms> (423)
Nopinene

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <CAS> (423)
18172-67-3

>  <URL> (423)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/06292109282D

 55 55  0  0  0  0  0  0  0  0999 V2000
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000   10.9119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   13.3368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7585   13.3129    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5048   10.9912    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2264    9.7429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8964    0.0158    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
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 13 19  1  0  0  0  0
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 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  2  0  0  0  0
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 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
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 45 47  2  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (424)
5174

>  <Formula> (424)
C28H17N5Na4O14S4

>  <MolWeight> (424)
867.67876

>  <Cat> (424)
S6339

>  <Name> (424)
Black PN

>  <Synonyms> (424)
Brilliant Black BN

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <CAS> (424)
2519-30-4

>  <URL> (424)
http://www.selleck.cn/products/black-pn.html

$$$$

csChFnd80/06292109282D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    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
  4  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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  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 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 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
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  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
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (425)
5271

>  <Formula> (425)
C20H18F2N3NaO5

>  <MolWeight> (425)
441.3605964

>  <Cat> (425)
S4642

>  <Name> (425)
Dolutegravir Sodium

>  <Synonyms> (425)
GSK-1349572A

>  <Target> (425)
Integrase

>  <Form> (425)
Sodium

>  <CAS> (425)
1051375-19-9

>  <URL> (425)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   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
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  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
    3.5000    2.4249    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
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (426)
5292

>  <Formula> (426)
C21H25ClN2O3

>  <MolWeight> (426)
388.8878

>  <Cat> (426)
S5940

>  <Name> (426)
Bepotastine

>  <Synonyms> (426)
N/A

>  <Target> (426)
Histamine Receptor

>  <Form> (426)
Free Base

>  <CAS> (426)
125602-71-3

>  <URL> (426)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/06292109282D

 16 15  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
    3.6373    1.4000    0.0000 C   0  0  3  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    1.4000    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    0.0000    0.0000 O   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    4.2000    0.0000 Cl  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
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    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
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (427)
5304

>  <Formula> (427)
C12H19Cl2NO

>  <MolWeight> (427)
264.19136

>  <Cat> (427)
S6407

>  <Name> (427)
Tulobuterol hydrochloride

>  <Synonyms> (427)
N/A

>  <Target> (427)
Adrenergic Receptor

>  <Form> (427)
hydrochloride

>  <CAS> (427)
56776-01-3

>  <URL> (427)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/06292109282D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (428)
5306

>  <Formula> (428)
C18H27NO3

>  <MolWeight> (428)
305.41188

>  <Cat> (428)
S6409

>  <Name> (428)
Zucapsaicin

>  <Synonyms> (428)
N/A

>  <Target> (428)
TRPV

>  <Form> (428)
Free Base

>  <CAS> (428)
25775-90-0

>  <URL> (428)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/06292109282D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  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  1  0  0  0  0
  2  5  2  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  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (429)
5307

>  <Formula> (429)
C19H20ClN3

>  <MolWeight> (429)
325.8352

>  <Cat> (429)
S6410

>  <Name> (429)
Clemizole

>  <Synonyms> (429)
N/A

>  <Target> (429)
Histamine Receptor

>  <Form> (429)
Free Base

>  <CAS> (429)
442-52-4

>  <URL> (429)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/06292109282D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8318    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5490    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 12  9  1  1  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (430)
5314

>  <Formula> (430)
C25H35N3O2

>  <MolWeight> (430)
409.5643

>  <Cat> (430)
S6418

>  <Name> (430)
PF 429242

>  <Synonyms> (430)
N/A

>  <Target> (430)
S1P Receptor

>  <Form> (430)
Free Base

>  <CAS> (430)
947303-87-9

>  <URL> (430)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (431)
5343

>  <Formula> (431)
C23H32N6O6S2

>  <MolWeight> (431)
552.66678

>  <Cat> (431)
S6452

>  <Name> (431)
Delavirdine (mesylate)

>  <Synonyms> (431)
N/A

>  <Target> (431)
Reverse Transcriptas

>  <Form> (431)
mesylate

>  <CAS> (431)
147221-93-0

>  <URL> (431)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (432)
5344

>  <Formula> (432)
C19H18O9

>  <MolWeight> (432)
390.34082

>  <Cat> (432)
S6453

>  <Name> (432)
Bicyclol 

>  <Synonyms> (432)
SY-801

>  <Target> (432)
Others

>  <Form> (432)
Free Base

>  <CAS> (432)
118159-48-1

>  <URL> (432)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/06292109282D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
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M  END
>  <Mol_ID> (433)
5384

>  <Formula> (433)
C22H16F4N4OS

>  <MolWeight> (433)
460.4472528

>  <Cat> (433)
S8793

>  <Name> (433)
ULK-101

>  <Synonyms> (433)
N/A

>  <Target> (433)
Autophagy

>  <Form> (433)
Free Base

>  <CAS> (433)
no cas

>  <URL> (433)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (434)
6643

>  <Formula> (434)
C27H23F2N3O7S

>  <MolWeight> (434)
571.5492264

>  <Cat> (434)
S5952

>  <Name> (434)
Baloxavir marboxil

>  <Synonyms> (434)
N/A

>  <Target> (434)
Anti-infection

>  <Form> (434)
free base

>  <CAS> (434)
1985606-14-1

>  <URL> (434)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/06292109282D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
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  6  9  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
>  <Mol_ID> (435)
6648

>  <Formula> (435)
C17H11ClF3N5O3

>  <MolWeight> (435)
425.7491496

>  <Cat> (435)
S6492

>  <Name> (435)
Doravirine (MK-1439)

>  <Synonyms> (435)
N/A

>  <Target> (435)
Reverse Transcriptas

>  <Form> (435)
free base

>  <CAS> (435)
1338225-97-0

>  <URL> (435)
http://www.selleck.cn/products/doravirine-mk-1439.html

$$$$

csChFnd80/06292109282D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (436)
6677

>  <Formula> (436)
C19H18N2O3

>  <MolWeight> (436)
322.35782

>  <Cat> (436)
S6525

>  <Name> (436)
AG 555

>  <Synonyms> (436)
Tyrphostin B46

>  <Target> (436)
EGFR

>  <Form> (436)
free base

>  <CAS> (436)
133550-34-2

>  <URL> (436)
http://www.selleck.cn/products/ag555.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (437)
6736

>  <Formula> (437)
C29H28F4N4O4

>  <MolWeight> (437)
572.5506328

>  <Cat> (437)
S8873

>  <Name> (437)
Letermovir(AIC246)

>  <Synonyms> (437)
N/A

>  <Target> (437)
Anti-infection

>  <Form> (437)
free base

>  <CAS> (437)
917389-32-3

>  <URL> (437)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/06292109282D

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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (438)
6762

>  <Formula> (438)
C25H34CaN3O9PS

>  <MolWeight> (438)
623.668921

>  <Cat> (438)
S6581

>  <Name> (438)
Fosamprenavir calcium salt

>  <Synonyms> (438)
N/A

>  <Target> (438)
HIV Protease

>  <Form> (438)
Calcium salt

>  <CAS> (438)
226700-81-8

>  <URL> (438)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/06292109282D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (439)
6773

>  <Formula> (439)
C19H17N7O3

>  <MolWeight> (439)
391.38338

>  <Cat> (439)
S6616

>  <Name> (439)
ETC-159

>  <Synonyms> (439)
ETC-1922159

>  <Target> (439)
Wnt/beta-catenin

>  <Form> (439)
Free Base

>  <CAS> (439)
1638250-96-0

>  <URL> (439)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/06292109282D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (440)
6780

>  <Formula> (440)
C24H23N7O4

>  <MolWeight> (440)
473.48392

>  <Cat> (440)
S6625

>  <Name> (440)
Temsavir (BMS-626529)

>  <Synonyms> (440)
N/A

>  <Target> (440)
HIV Protease

>  <Form> (440)
Free Base

>  <CAS> (440)
701213-36-7

>  <URL> (440)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/06292109282D

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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (441)
6781

>  <Formula> (441)
C23H15F2NO2

>  <MolWeight> (441)
375.3675064

>  <Cat> (441)
S6626

>  <Name> (441)
Brequinar

>  <Synonyms> (441)
NSC 368390, DuP-785

>  <Target> (441)
Dehydrogenase

>  <Form> (441)
Free Base

>  <CAS> (441)
96187-53-0

>  <URL> (441)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/06292109282D

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 15  5  2  0  0  0  0
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 16  6  2  0  0  0  0
 18  6  1  0  0  0  0
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 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
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 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
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>  <Formula> (442)
C10H14N5O4P

>  <MolWeight> (442)
299.223021

>  <Cat> (442)
S6729

>  <Name> (442)
Besifovir

>  <Synonyms> (442)
N/A

>  <Target> (442)
Anti-infection

>  <Form> (442)
Free Base

>  <CAS> (442)
441785-25-7

>  <URL> (442)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/06292109282D

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 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
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6842

>  <Formula> (443)
C19H13F5N6

>  <MolWeight> (443)
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>  <Cat> (443)
S8820

>  <Name> (443)
PTC596

>  <Synonyms> (443)
N/A

>  <Target> (443)
BMI-1

>  <Form> (443)
Free Base

>  <CAS> (443)
1610964-64-1

>  <URL> (443)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/06292109282D

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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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>  <Mol_ID> (444)
6900

>  <Formula> (444)
C13H9NOSe

>  <MolWeight> (444)
274.17666

>  <Cat> (444)
S6676

>  <Name> (444)
Ebselen

>  <Synonyms> (444)
DR 3305,SPI-1005,PZ-51

>  <Target> (444)
Anti-infection

>  <Form> (444)
Free Base

>  <CAS> (444)
60940-34-3

>  <URL> (444)
http://www.selleck.cn/products/ebselen.html

$$$$

csChFnd80/06292109282D

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  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
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 29 30  1  0  0  0  0
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>  <Mol_ID> (445)
6905

>  <Formula> (445)
C23H24N4O6

>  <MolWeight> (445)
452.45986

>  <Cat> (445)
S6689

>  <Name> (445)
Merimepodib

>  <Synonyms> (445)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (445)
Dehydrogenase

>  <Form> (445)
Free Base

>  <CAS> (445)
198821-22-6

>  <URL> (445)
http://www.selleck.cn/products/merimepodib.html

$$$$

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6921

>  <Formula> (446)
C48H28O30

>  <MolWeight> (446)
1084.71792

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>  <Name> (446)
Punicalagin

>  <Synonyms> (446)
N/A

>  <Target> (446)
Immunology & Inflammation related

>  <Form> (446)
Free Base

>  <CAS> (446)
65995-63-3

>  <URL> (446)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (447)
6933

>  <Formula> (447)
C15H13N3O2S

>  <MolWeight> (447)
299.34762

>  <Cat> (447)
S2418

>  <Name> (447)
Frentizole

>  <Synonyms> (447)
Frentizol

>  <Target> (447)
Beta Amyloid

>  <Form> (447)
Free Base

>  <CAS> (447)
26130-02-9

>  <URL> (447)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/06292109282D

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6965

>  <Formula> (448)
C16H19Cl2N3O4S

>  <MolWeight> (448)
420.31076

>  <Cat> (448)
S8900

>  <Name> (448)
SR18662 

>  <Synonyms> (448)
N/A

>  <Target> (448)
KLF

>  <Form> (448)
Free Base

>  <CAS> (448)
no cas

>  <URL> (448)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/06292109282D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (449)
6975

>  <Formula> (449)
C15H14FN3O2

>  <MolWeight> (449)
287.2889632

>  <Cat> (449)
S8962

>  <Name> (449)
BRD3308

>  <Synonyms> (449)
N/A

>  <Target> (449)
HDAC

>  <Form> (449)
Free Base

>  <CAS> (449)
1550053-02-5

>  <URL> (449)
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$$$$

csChFnd80/06292109282D

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M  END
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6978

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C13H19N3O7

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329.30586

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S8969

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EIDD-2801

>  <Synonyms> (450)
N/A

>  <Target> (450)
Anti-infection

>  <Form> (450)
Free Base

>  <CAS> (450)
2349386-89-4

>  <URL> (450)
http://www.selleckchem.com/products/eidd-2801.html

$$$$

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6985

>  <Formula> (451)
C20H13FN4O2

>  <MolWeight> (451)
360.3412232

>  <Cat> (451)
S5183

>  <Name> (451)
PD 169316

>  <Synonyms> (451)
N/A

>  <Target> (451)
p38 MAPK

>  <Form> (451)
Free Base

>  <CAS> (451)
152121-53-4

>  <URL> (451)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/06292109282D

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6998

>  <Formula> (452)
C16H11BrN2O2

>  <MolWeight> (452)
343.17474

>  <Cat> (452)
S6782

>  <Name> (452)
Anle138b

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
Free Base

>  <CAS> (452)
882697-00-9

>  <URL> (452)
http://www.selleckchem.com/products/anle138b.html

$$$$

csChFnd80/06292109282D

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>  <Mol_ID> (453)
7016

>  <Formula> (453)
C12H13N5O4

>  <MolWeight> (453)
291.26272

>  <Cat> (453)
S6814

>  <Name> (453)
GS-441524

>  <Synonyms> (453)
N/A

>  <Target> (453)
Anti-infection

>  <Form> (453)
Free Base

>  <CAS> (453)
1191237-69-0

>  <URL> (453)
http://www.selleckchem.com/products/gs-441524.html

$$$$

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 35 38  2  0  0  0  0
 36 40  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (454)
7028

>  <Formula> (454)
C43H46F3N7O7S

>  <MolWeight> (454)
861.9282496

>  <Cat> (454)
S8888

>  <Name> (454)
GMB-475

>  <Synonyms> (454)
N/A

>  <Target> (454)
PROTAC

>  <Form> (454)
Free Base

>  <CAS> (454)
no cas

>  <URL> (454)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/06292109282D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   10.7972    8.3744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.9468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    4.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    7.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972    5.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    6.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4812    3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    7.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  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
M  END
>  <Mol_ID> (455)
7031

>  <Formula> (455)
C21H16ClFN2O3S

>  <MolWeight> (455)
430.8797432

>  <Cat> (455)
S8954

>  <Name> (455)
STING agonist-1 (G10)

>  <Synonyms> (455)
N/A

>  <Target> (455)
STING

>  <Form> (455)
Free Base

>  <CAS> (455)
702662-50-8

>  <URL> (455)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    2.8003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1248    0.0008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    0.0003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9099    4.8992    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  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
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
  1 11  1  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 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
  3 19  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (456)
7048

>  <Formula> (456)
C18H13ClF3N3O2

>  <MolWeight> (456)
395.7629296

>  <Cat> (456)
S0285

>  <Name> (456)
Bay?41-4109?racemate

>  <Synonyms> (456)
BAY41-4109  Racemic

>  <Target> (456)
Anti-infection

>  <Form> (456)
Free Base

>  <CAS> (456)
298708-79-9

>  <URL> (456)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.8233    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539    5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    3.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7693    3.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3080    4.6617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0620    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8827    0.2834    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5  6  1  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 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  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
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (457)
7056

>  <Formula> (457)
C18H18F3N3O3

>  <MolWeight> (457)
381.3490296

>  <Cat> (457)
S0436

>  <Name> (457)
Pleconaril

>  <Synonyms> (457)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (457)
Anti-infection

>  <Form> (457)
Free Base

>  <CAS> (457)
153168-05-9

>  <URL> (457)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/06292109282D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.9266    4.2353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    8.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8588    4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    6.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2471    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    7.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  2  0  0  0  0
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  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9  6  1  1  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (458)
7060

>  <Formula> (458)
C22H17FN4O2

>  <MolWeight> (458)
388.3943832

>  <Cat> (458)
S0470

>  <Name> (458)
RSV604

>  <Synonyms> (458)
A-60444

>  <Target> (458)
Anti-infection

>  <Form> (458)
Free Base

>  <CAS> (458)
676128-63-5

>  <URL> (458)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/06292109282D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.5543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4041    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    5.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    5.7765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    1.4000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 10  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
 13 18  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
 19 24  1  0  0  0  0
 26 27  2  0  0  0  0
 25 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 28  1  0  0  0  0
 13 23  1  0  0  0  0
  1 16  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <Mol_ID> (459)
7088

>  <Formula> (459)
C20H19ClN6O2

>  <MolWeight> (459)
410.85686

>  <Cat> (459)
S6837

>  <Name> (459)
R-10015

>  <Synonyms> (459)
N/A

>  <Target> (459)
LIM kinase

>  <Form> (459)
Free Base

>  <CAS> (459)
2097938-51-5

>  <URL> (459)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/06292109282D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    0.0000 O   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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (460)
7093

>  <Formula> (460)
C10H13FN2O4

>  <MolWeight> (460)
244.2196232

>  <Cat> (460)
S6848

>  <Name> (460)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (460)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (460)
Reverse Transcriptas

>  <Form> (460)
Free Base

>  <CAS> (460)
25526-93-6

>  <URL> (460)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/06292109282D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.4632    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6028    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954    5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2731    3.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0734    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    2.2306    0.0000 O   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
  1  4  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  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  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  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
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  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 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
  1 17  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (461)
7099

>  <Formula> (461)
C30H28O8

>  <MolWeight> (461)
516.53852

>  <Cat> (461)
S7862

>  <Name> (461)
Rottlerin

>  <Synonyms> (461)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (461)
PKC

>  <Form> (461)
Free Base

>  <CAS> (461)
82-08-6

>  <URL> (461)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/06292109282D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   12.8244    4.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    2.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   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
    2.4249    3.5000    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
    4.8497    2.1000    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
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  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
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 12 13  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (462)
7117

>  <Formula> (462)
C16H10ClF3N2O

>  <MolWeight> (462)
338.7116096

>  <Cat> (462)
S0076

>  <Name> (462)
ABX464

>  <Target> (462)
Anti-infection

>  <Form> (462)
free base

>  <CAS> (462)
1258453-75-6

>  <URL> (462)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/06292109282D

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  4  5  1  0  0  0  0
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 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
 11 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (463)
7137

>  <Formula> (463)
C23H25ClN4O

>  <MolWeight> (463)
408.9238

>  <Cat> (463)
S0219

>  <Name> (463)
ML241 hydrochloride

>  <Target> (463)
ATPase

>  <Form> (463)
free base

>  <CAS> (463)
2070015-13-1

>  <URL> (463)
http://www.selleckchem.com/products/ml-241-hcl.html

$$$$

csChFnd80/06292109282D

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  4 20  2  0  0  0  0
  6 22  2  0  0  0  0
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 10 27  2  0  0  0  0
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 16 12  1  1  0  0  0
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 21 13  1  1  0  0  0
 13 27  1  0  0  0  0
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 21 22  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (464)
7163

>  <Formula> (464)
C21H30N3NaO8S

>  <MolWeight> (464)
507.53297

>  <Cat> (464)
S0475

>  <Name> (464)
GC376

>  <Target> (464)
3C-Like Protease

>  <Form> (464)
free base

>  <CAS> (464)
1416992-39-6

>  <URL> (464)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/06292109282D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 11  3  1  1  0  0  0
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 10  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
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M  END
>  <Mol_ID> (465)
7178

>  <Formula> (465)
C11H15ClN4O4

>  <MolWeight> (465)
302.7142

>  <Cat> (465)
S0787

>  <Name> (465)
3-Deazaadenosine hydrochloride

>  <Target> (465)
TNF-alpha

>  <Form> (465)
hydrochloride

>  <CAS> (465)
86583-19-9

>  <URL> (465)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/06292109282D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (466)
7193

>  <Formula> (466)
C14H8N2O8S2

>  <MolWeight> (466)
396.35192

>  <Cat> (466)
S2764

>  <Name> (466)
DTNB

>  <Target> (466)
Anti-infection

>  <Form> (466)
free base

>  <CAS> (466)
69-78-3

>  <URL> (466)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/06292109282D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5495    0.8200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (467)
7225

>  <Formula> (467)
C5H7NOS

>  <MolWeight> (467)
129.18018

>  <Cat> (467)
S3251

>  <Name> (467)
Goitrin

>  <Target> (467)
Anti-infection

>  <Form> (467)
free base

>  <CAS> (467)
13190-34-6

>  <URL> (467)
http://www.selleckchem.com/products/goitrin.html

$$$$

csChFnd80/06292109282D

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 22 23  1  0  0  0  0
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 16 24  2  0  0  0  0
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 25 20  1  0  0  0  0
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  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (468)
7244

>  <Formula> (468)
C30H16O8

>  <MolWeight> (468)
504.44324

>  <Cat> (468)
S3273

>  <Name> (468)
Hypericin

>  <Target> (468)
MAO

>  <Form> (468)
free base

>  <CAS> (468)
548-04-9

>  <URL> (468)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/06292109282D

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 33 27  1  0  0  0  0
 16 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  3 37  1  1  0  0  0
 17 38  1  1  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
 32 41  1  1  0  0  0
  2 42  1  6  0  0  0
  4 43  1  6  0  0  0
 15 44  1  6  0  0  0
 19 45  1  6  0  0  0
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 31 48  1  6  0  0  0
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M  END
>  <Mol_ID> (469)
7256

>  <Formula> (469)
C36H58O10

>  <MolWeight> (469)
650.83972

>  <Cat> (469)
S3287

>  <Name> (469)
Rosamultin

>  <Target> (469)
HIV Protease

>  <Form> (469)
free base

>  <CAS> (469)
88515-58-6

>  <URL> (469)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/06292109282D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (470)
7258

>  <Formula> (470)
C19H12O7

>  <MolWeight> (470)
352.29438

>  <Cat> (470)
S3289

>  <Name> (470)
Daphnoretin

>  <Target> (470)
PKC

>  <Form> (470)
free base

>  <CAS> (470)
2034-69-7

>  <URL> (470)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/06292109282D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (471)
7269

>  <Formula> (471)
C25H24O12

>  <MolWeight> (471)
516.45086

>  <Cat> (471)
S3301

>  <Name> (471)
Cynarin

>  <Target> (471)
CD markers

>  <Form> (471)
free base

>  <CAS> (471)
30964-13-7

>  <URL> (471)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/06292109282D

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free base

>  <CAS> (472)
6308-22-1

>  <URL> (472)
http://www.selleckchem.com/products/akos-b018304.html

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7290

>  <Formula> (473)
C24H19F4N5O2

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>  <Target> (473)
DDR

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free base

>  <CAS> (473)
no

>  <URL> (473)
http://www.selleckchem.com/products/vu6015929.html

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>  <Formula> (474)
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>  <MolWeight> (474)
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>  <Form> (474)
free base

>  <CAS> (474)
1093070-16-6

>  <URL> (474)
http://www.selleckchem.com/products/grl0617.html

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csChFnd80/06292109282D

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C5H7N6NaO5S

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>  <Cat> (475)
S6854

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Triazavirin

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Nucleoside Analog/An

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free base

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928659-17-0

>  <URL> (475)
http://www.selleckchem.com/products/triazavirin.html

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csChFnd80/06292109282D

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C13H26O4

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246.34314

>  <Cat> (476)
S6867

>  <Name> (476)
Glyceryl monocaprate (Monocaprin)

>  <Target> (476)
Anti-infection

>  <Form> (476)
free base

>  <CAS> (476)
26402-22-2

>  <URL> (476)
http://www.selleckchem.com/products/monocaprin.html

$$$$

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7324

>  <Formula> (477)
C41H52N4O4S

>  <MolWeight> (477)
696.94098

>  <Cat> (477)
S8512

>  <Name> (477)
Cenicriviroc

>  <Target> (477)
CCR

>  <Form> (477)
free base

>  <CAS> (477)
497223-25-3

>  <URL> (477)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

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M  END
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7328

>  <Formula> (478)
C6H9N3O3

>  <MolWeight> (478)
171.15396

>  <Cat> (478)
S8620

>  <Name> (478)
6-Diazo-5-oxo-L-norleucine

>  <Target> (478)
Glutaminase

>  <Form> (478)
free base

>  <CAS> (478)
157-03-9

>  <URL> (478)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

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M  END
>  <Mol_ID> (479)
7360

>  <Formula> (479)
C57H65F5N10O8

>  <MolWeight> (479)
1113.180216

>  <Cat> (479)
S9641

>  <Name> (479)
Pibrentasvir (ABT-530)

>  <Target> (479)
HCV Protease

>  <Form> (479)
free base

>  <CAS> (479)
1353900-92-1

>  <URL> (479)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/06292109282D

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 29 33  1  0  0  0  0
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M  END
>  <Mol_ID> (480)
7363

>  <Formula> (480)
C25H20FN7O

>  <MolWeight> (480)
453.4710032

>  <Cat> (480)
S9658

>  <Name> (480)
SP-146

>  <Target> (480)
Aurora Kinase

>  <Form> (480)
free base

>  <CAS> (480)
No

>  <URL> (480)
http://www.selleckchem.com/products/sp-146.html

$$$$

csChFnd80/06292109282D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (481)
7382

>  <Formula> (481)
C22H22N2O2

>  <MolWeight> (481)
346.42228

>  <Cat> (481)
S0515

>  <Name> (481)
PLpro inhibitor

>  <Synonyms> (481)
N/A

>  <Target> (481)
DUB. Anti-infection

>  <Form> (481)
Free Base

>  <CAS> (481)
1093070-14-4

>  <URL> (481)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/06292109282D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (482)
7435

>  <Formula> (482)
C48H78O17

>  <MolWeight> (482)
927.12272

>  <Cat> (482)
S9278

>  <Name> (482)
Saikosaponin C

>  <Synonyms> (482)
N/A

>  <Target> (482)
Anti-infection

>  <Form> (482)
Free Base

>  <CAS> (482)
20736-08-7

>  <URL> (482)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/06292109282D

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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (483)
7436

>  <Formula> (483)
C16H18O10

>  <MolWeight> (483)
370.30812

>  <Cat> (483)
S9296

>  <Name> (483)
Fraxin

>  <Synonyms> (483)
Fraxetin-8-O-glucoside

>  <Target> (483)
Immunology & Inflammation related/Anti-infec

>  <Form> (483)
Free Base

>  <CAS> (483)
524-30-1

>  <URL> (483)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/06292109282D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.6472    6.2794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   10.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    6.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    7.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    4.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    7.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    6.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3897    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (484)
7490

>  <Formula> (484)
C19H11N3OS2

>  <MolWeight> (484)
361.44014

>  <Cat> (484)
S0289

>  <Name> (484)
KIN1148

>  <Synonyms> (484)
N/A

>  <Target> (484)
anti-infection

>  <Form> (484)
Free Base

>  <CAS> (484)
1428729-56-9

>  <URL> (484)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/06292109282D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6293    4.8612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    6.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   10.4490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    6.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    4.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1687    5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.0538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    6.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    6.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9294    4.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1738    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1577    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    8.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711    7.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2929    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5051    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (485)
7506

>  <Formula> (485)
C21H19ClN4O4

>  <MolWeight> (485)
426.85296

>  <Cat> (485)
S0433

>  <Name> (485)
Nucleozin

>  <Synonyms> (485)
N/A

>  <Target> (485)
anti-infection

>  <Form> (485)
Free Base

>  <CAS> (485)
341001-38-5

>  <URL> (485)
https://www.selleckchem.com/products/nucleozin.html

$$$$

csChFnd80/06292109282D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    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
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (486)
7667

>  <Formula> (486)
C2H5O5P

>  <MolWeight> (486)
140.031861

>  <Cat> (486)
S3356

>  <Name> (486)
Phosphonoacetic acid

>  <Synonyms> (486)
PAA

>  <Target> (486)
Anti-infection. DNA/RNA Synthesis

>  <Form> (486)
Free Base

>  <CAS> (486)
4408-78-0

>  <URL> (486)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/06292109282D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.1592    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8981    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4022    3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    4.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    2.7615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123    4.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 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 12  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  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
M  END
>  <Mol_ID> (487)
7712

>  <Formula> (487)
C15H17F3N2O

>  <MolWeight> (487)
298.3034896

>  <Cat> (487)
S8950

>  <Name> (487)
MYF-01-37

>  <Synonyms> (487)
N/A

>  <Target> (487)
YAP

>  <Form> (487)
Free Base

>  <CAS> (487)
unknown

>  <URL> (487)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/06292109282D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.0669    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    0.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    0.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    2.5563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147    1.0514    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
  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
 10 11  1  0  0  0  0
 11  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (488)
7716

>  <Formula> (488)
C14H12N4OS

>  <MolWeight> (488)
284.33628

>  <Cat> (488)
S9617

>  <Name> (488)
G6PDi-1

>  <Synonyms> (488)
N/A

>  <Target> (488)
Dehydrogenase. NADPH-oxidase

>  <Form> (488)
Free Base

>  <CAS> (488)
unknown

>  <URL> (488)
https://www.selleckchem.com/products/g6pdi-1.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.8977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (489)
7717

>  <Formula> (489)
C22H23ClN2O2

>  <MolWeight> (489)
382.88322

>  <Cat> (489)
S9636

>  <Name> (489)
DRB18

>  <Synonyms> (489)
N/A

>  <Target> (489)
GLUT

>  <Form> (489)
Free Base

>  <CAS> (489)
unknown

>  <URL> (489)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (490)
7718

>  <Formula> (490)
C32H33ClN8O2

>  <MolWeight> (490)
597.10982

>  <Cat> (490)
S9643

>  <Name> (490)
DGY-06-116

>  <Synonyms> (490)
N/A

>  <Target> (490)
Src

>  <Form> (490)
Free Base

>  <CAS> (490)
unknown

>  <URL> (490)
https://www.selleckchem.com/products/dgy-06-116.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (491)
7722

>  <Formula> (491)
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>  <Cat> (491)
S9666

>  <Name> (491)
DX600

>  <Synonyms> (491)
N/A

>  <Target> (491)
ACE

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Free Base

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unknown

>  <URL> (491)
https://www.selleckchem.com/products/dx600.html

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csChFnd80/06292109282D

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 23  3  1  1  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (492)
7723

>  <Formula> (492)
C25H42ClNO2

>  <MolWeight> (492)
424.05948

>  <Cat> (492)
S9669

>  <Name> (492)
U18666A

>  <Synonyms> (492)
U18

>  <Target> (492)
anti-infection

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3039-71-2

>  <URL> (492)
https://www.selleckchem.com/products/u18666a.html

$$$$

csChFnd80/06292109282D

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>  <Mol_ID> (493)
7725

>  <Formula> (493)
C22H23N3O5S

>  <MolWeight> (493)
441.50012

>  <Cat> (493)
S9677

>  <Name> (493)
NCGC00378430

>  <Synonyms> (493)
N/A

>  <Target> (493)
Others

>  <Form> (493)
Free Base

>  <CAS> (493)
unknown

>  <URL> (493)
https://www.selleckchem.com/products/ncgc00378430.html

$$$$

csChFnd80/06292109282D

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>  <Mol_ID> (494)
7730

>  <Formula> (494)
C20H14ClNO2S

>  <MolWeight> (494)
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>  <Cat> (494)
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iHAP1

>  <Synonyms> (494)
N/A

>  <Target> (494)
PP2A. phosphatase

>  <Form> (494)
Free Base

>  <CAS> (494)
no

>  <URL> (494)
https://www.selleckchem.com/products/ihap1.html

$$$$

csChFnd80/06292109282D

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>  <Mol_ID> (495)
7734

>  <Formula> (495)
C17H16N4O3

>  <MolWeight> (495)
324.33394

>  <Cat> (495)
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>  <Name> (495)
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>  <Synonyms> (495)
N/A

>  <Target> (495)
IRAK

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Free Base

>  <CAS> (495)
unknown

>  <URL> (495)
https://www.selleckchem.com/products/hs-243.html

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  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (496)
7745

>  <Formula> (496)
C18H26ClN3

>  <MolWeight> (496)
319.87214

>  <Cat> (496)
S6999

>  <Name> (496)
Chloroquine

>  <Synonyms> (496)
Aralen, CHQ, CQ

>  <Target> (496)
Autophagy

>  <Form> (496)
Free Base

>  <CAS> (496)
54-05-7

>  <URL> (496)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (497)
7749

>  <Formula> (497)
C131H229N39O31

>  <MolWeight> (497)
2846.46266

>  <Cat> (497)
S9794

>  <Name> (497)
Melittin

>  <Synonyms> (497)
MLT, Forapin, Forapine

>  <Target> (497)
Phospholipase (e.g. PLA)

>  <Form> (497)
Free Base

>  <CAS> (497)
20449-79-0

>  <URL> (497)
http://www.selleckchem.com/products/melittin.html

$$$$

csChFnd80/06292109282D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (498)
7751

>  <Formula> (498)
C9H16N5O5P

>  <MolWeight> (498)
305.227601

>  <Cat> (498)
S4879

>  <Name> (498)
Tenofovir hydrate

>  <Synonyms> (498)
GS-1278 hydrate

>  <Target> (498)
Reverse Transcriptase

>  <Form> (498)
Hydrate

>  <CAS> (498)
206184-49-8

>  <URL> (498)
http://www.selleckchem.com/products/tenofovir-hydrate.html

$$$$

csChFnd80/06292109282D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   16.1108    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1146    1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
M  END
>  <Mol_ID> (499)
7758

>  <Formula> (499)
C25H34O8

>  <MolWeight> (499)
462.53266

>  <Cat> (499)
S5972

>  <Name> (499)
Hydrocortisone hemisuccinate

>  <Synonyms> (499)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (499)
Interleukins

>  <Form> (499)
Hemisuccinate

>  <CAS> (499)
2203-97-6

>  <URL> (499)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/06292109282D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   15.2820    1.6087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9083    2.8172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2467    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5  4  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (500)
7766

>  <Formula> (500)
C22H22F3N

>  <MolWeight> (500)
357.4119896

>  <Cat> (500)
S5191

>  <Name> (500)
Cinacalcet

>  <Synonyms> (500)
AMG073, Sensipar, Cin

>  <Target> (500)
Calcium Channel

>  <Form> (500)
Free Base

>  <CAS> (500)
226256-56-0

>  <URL> (500)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/06292109282D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2615    4.6325    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5689    6.5761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9769    4.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2704    6.5409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1273    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8749    4.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 20  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 21 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
>  <Mol_ID> (501)
7772

>  <Formula> (501)
C22H28FNa2O8P

>  <MolWeight> (501)
516.4046242

>  <Cat> (501)
S5956

>  <Name> (501)
Dexamethasone phosphate disodium

>  <Synonyms> (501)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (501)
Glucocorticoid Receptor

>  <Form> (501)
Disodium

>  <CAS> (501)
2392-39-4

>  <URL> (501)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/06292109282D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (502)
7780

>  <Formula> (502)
C28H37F2N7O6S2

>  <MolWeight> (502)
669.7634864

>  <Cat> (502)
S4439

>  <Name> (502)
Almitrine mesylate

>  <Synonyms> (502)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (502)
Potassium Channel

>  <Form> (502)
Mesylate

>  <CAS> (502)
29608-49-9

>  <URL> (502)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/06292109282D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (503)
7784

>  <Formula> (503)
C6H7N3O

>  <MolWeight> (503)
137.13928

>  <Cat> (503)
S9783

>  <Name> (503)
6-Aminonicotinamide

>  <Synonyms> (503)
6AN

>  <Target> (503)
Dehydrogenase

>  <Form> (503)
Free Base

>  <CAS> (503)
329-89-5

>  <URL> (503)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/06292109282D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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
    4.8497    1.4000    0.0000 C   0  0  2  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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (504)
7787

>  <Formula> (504)
C5H11NO2S

>  <MolWeight> (504)
149.21134

>  <Cat> (504)
S4494

>  <Name> (504)
Methionine

>  <Synonyms> (504)
MRX-1024, D-Methionine

>  <Target> (504)
GABA Receptor

>  <Form> (504)
Free Base

>  <CAS> (504)
348-67-4

>  <URL> (504)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/06292109282D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (505)
7789

>  <Formula> (505)
C22H30O3

>  <MolWeight> (505)
342.4718

>  <Cat> (505)
S5738

>  <Name> (505)
Megestrol

>  <Synonyms> (505)
Megace

>  <Target> (505)
Estrogen/progestogen Receptor

>  <Form> (505)
Free Base

>  <CAS> (505)
3562-63-8

>  <URL> (505)
http://www.selleckchem.com/products/megestrol.html

$$$$

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M  END
>  <Mol_ID> (506)
7790

>  <Formula> (506)
C72H66N8O12S4

>  <MolWeight> (506)
1363.60084

>  <Cat> (506)
P1202

>  <Name> (506)
TMPyP4 tosylate

>  <Synonyms> (506)
TMP 1363

>  <Target> (506)
G-quadruplex

>  <Form> (506)
Tosylate

>  <CAS> (506)
36951-72-1

>  <URL> (506)
http://www.selleckchem.com/products/tmpyp4-tosylate.html

$$$$

csChFnd80/06292109282D

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   13.3861    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3863   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    6.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4348    3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  6  0  0  0
  1 19  1  0  0  0  0
 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
  3 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 41  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 20 12  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 28  1  0  0  0  0
 15 32  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 20 24  1  6  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (507)
7793

>  <Formula> (507)
C25H33N6O9P

>  <MolWeight> (507)
592.538081

>  <Cat> (507)
S4428

>  <Name> (507)
Tenofovir alafenamide fumarate

>  <Synonyms> (507)
TAF fumarate, GS-7340 fumarate

>  <Target> (507)
Reverse Transcriptase

>  <Form> (507)
Fumarate

>  <CAS> (507)
379270-38-9

>  <URL> (507)
http://www.selleckchem.com/products/tenofovir-alafenamide-fumarate.html

$$$$

csChFnd80/06292109282D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.3637    6.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    9.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (508)
7795

>  <Formula> (508)
C10H13N5O2

>  <MolWeight> (508)
235.24252

>  <Cat> (508)
S5979

>  <Name> (508)
2',3'-Dideoxyadenosine

>  <Synonyms> (508)
ddA, ddAdo

>  <Target> (508)
Anti-infection

>  <Form> (508)
Free Base

>  <CAS> (508)
4097-22-7

>  <URL> (508)
http://www.selleckchem.com/products/2-3-dideoxyadenosine.html

$$$$

csChFnd80/06292109282D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    6.3786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (509)
7798

>  <Formula> (509)
C12H10ClN2NaO5S

>  <MolWeight> (509)
352.72597

>  <Cat> (509)
S5194

>  <Name> (509)
Furosemide sodium

>  <Synonyms> (509)
Lasix, Frusemide Sodium

>  <Target> (509)
NKCC

>  <Form> (509)
Sodium

>  <CAS> (509)
41733-55-5

>  <URL> (509)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.5063    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    4.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    9.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    6.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584    8.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    6.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6897   10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3081    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  6  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  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  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (510)
7813

>  <Formula> (510)
C17H23NO3

>  <MolWeight> (510)
289.36942

>  <Cat> (510)
S4713

>  <Name> (510)
Atropine

>  <Synonyms> (510)
N/A

>  <Target> (510)
AChR

>  <Form> (510)
Free Base

>  <CAS> (510)
51-55-8

>  <URL> (510)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/06292109282D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.4247    2.4631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    8.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    6.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    4.3306    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    7.2290    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   10.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (511)
7817

>  <Formula> (511)
C14H17ClN2O2

>  <MolWeight> (511)
280.74998

>  <Cat> (511)
S4724

>  <Name> (511)
Etomidate hydrochloride

>  <Synonyms> (511)
Amidate, R16659 hydrochloride

>  <Target> (511)
GABA Receptor

>  <Form> (511)
Hydrochloride

>  <CAS> (511)
53188-20-8

>  <URL> (511)
http://www.selleckchem.com/products/etomidate-hydrochloride.html

$$$$

csChFnd80/06292109282D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.2002    3.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    4.4913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1725    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    2.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    6.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1087    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893    5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (512)
7818

>  <Formula> (512)
C12H17N5O4S

>  <MolWeight> (512)
327.35948

>  <Cat> (512)
S5955

>  <Name> (512)
Thiamine nitrate

>  <Synonyms> (512)
Vitamin B1 nitrate

>  <Target> (512)
Vitamin

>  <Form> (512)
Nitrate

>  <CAS> (512)
532-43-4

>  <URL> (512)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/06292109282D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (513)
7819

>  <Formula> (513)
C24H32O6

>  <MolWeight> (513)
416.50728

>  <Cat> (513)
S5973

>  <Name> (513)
Methylprednisolone Acetate

>  <Synonyms> (513)
NSC-19987 acetate, Medrol acetate

>  <Target> (513)
Glucocorticoid Receptor

>  <Form> (513)
Free Base

>  <CAS> (513)
53-36-1

>  <URL> (513)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/06292109282D

 22 20  0  0  0  0  0  0  0  0999 V2000
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    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 17  1  0  0  0  0
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  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (514)
7821

>  <Formula> (514)
C14H25Cl2N3O3

>  <MolWeight> (514)
354.2726

>  <Cat> (514)
S5949

>  <Name> (514)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (514)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (514)
Dopamine Receptor

>  <Form> (514)
Hydrochloride hydrate

>  <CAS> (514)
54143-57-6

>  <URL> (514)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/06292109282D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   13.4399    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    7.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
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  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
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  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
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  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 20  2  0  0  0  0
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 22 29  1  0  0  0  0
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 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (515)
7827

>  <Formula> (515)
C24H29N7O2

>  <MolWeight> (515)
447.53276

>  <Cat> (515)
S4482

>  <Name> (515)
Palbociclib

>  <Synonyms> (515)
Ibrance, PD 0332991

>  <Target> (515)
CDK

>  <Form> (515)
Free Base

>  <CAS> (515)
571190-30-2

>  <URL> (515)
http://www.selleckchem.com/products/palbociclib.html

$$$$

csChFnd80/06292109282D

 23 22  0  0  0  0  0  0  0  0999 V2000
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 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (516)
7831

>  <Formula> (516)
C13H18N3NaO5S

>  <MolWeight> (516)
351.35389

>  <Cat> (516)
S4435

>  <Name> (516)
Metamizole sodium hydrate

>  <Synonyms> (516)
Dipyrone sodium hydrate

>  <Target> (516)
COX

>  <Form> (516)
Sodium hydrate

>  <CAS> (516)
5907-38-0

>  <URL> (516)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/06292109282D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  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
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (517)
7832

>  <Formula> (517)
C12H17ClN4OS

>  <MolWeight> (517)
300.80758

>  <Cat> (517)
S4486

>  <Name> (517)
Thiamine monochloride

>  <Synonyms> (517)
Vitamin B1

>  <Target> (517)
Vitamin

>  <Form> (517)
Monochloride

>  <CAS> (517)
59-43-8

>  <URL> (517)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/06292109282D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (518)
7833

>  <Formula> (518)
C3H8OS2

>  <MolWeight> (518)
124.22502

>  <Cat> (518)
S4446

>  <Name> (518)
Dimercaprol

>  <Synonyms> (518)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (518)
Anti-infection

>  <Form> (518)
Free Base

>  <CAS> (518)
59-52-9

>  <URL> (518)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/06292109282D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (519)
7834

>  <Formula> (519)
C21H40ClNO

>  <MolWeight> (519)
358.0014

>  <Cat> (519)
S4491

>  <Name> (519)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (519)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (519)
Anti-infection

>  <Form> (519)
Monohydrate

>  <CAS> (519)
6004-24-6

>  <URL> (519)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/06292109282D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (520)
7835

>  <Formula> (520)
C22H24N2O8

>  <MolWeight> (520)
444.43456

>  <Cat> (520)
S4490

>  <Name> (520)
Tetracycline

>  <Synonyms> (520)
TC

>  <Target> (520)
Anti-infection

>  <Form> (520)
Free Base

>  <CAS> (520)
60-54-8

>  <URL> (520)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/06292109282D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0135    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    0.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   13.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    4.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    7.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    4.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   11.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318   13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 24  2  0  0  0  0
  7 38  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (521)
7867

>  <Formula> (521)
C28H29FIN5O5S

>  <MolWeight> (521)
693.5282332

>  <Cat> (521)
S4484

>  <Name> (521)
Trametinib DMSO solvate

>  <Synonyms> (521)
GSK1120212, JTP-74057, Mekinist

>  <Target> (521)
MEK

>  <Form> (521)
Free Base

>  <CAS> (521)
1187431-43-1

>  <URL> (521)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/06292109282D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6308    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (522)
7868

>  <Formula> (522)
C13H10O

>  <MolWeight> (522)
182.2179

>  <Cat> (522)
S4438

>  <Name> (522)
Benzophenone

>  <Synonyms> (522)
Diphenyl ketone, Benzoylbenzene

>  <Target> (522)
Others

>  <Form> (522)
Free Base

>  <CAS> (522)
119-61-9

>  <URL> (522)
http://www.selleckchem.com/products/benzophenone.html

$$$$

csChFnd80/06292109282D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8533    3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031    3.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7031    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9931    7.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8483    7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6480    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.2388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (523)
7877

>  <Formula> (523)
C20H23BCl2N2O9

>  <MolWeight> (523)
517.12162

>  <Cat> (523)
S4432

>  <Name> (523)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (523)
Ninlaro

>  <Target> (523)
Proteasome

>  <Form> (523)
Free Base

>  <CAS> (523)
1239908-20-3

>  <URL> (523)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/06292109282D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (524)
7880

>  <Formula> (524)
C23H28O6

>  <MolWeight> (524)
400.46482

>  <Cat> (524)
S5489

>  <Name> (524)
Prednisone acetate

>  <Synonyms> (524)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (524)
Glucocorticoid Receptor

>  <Form> (524)
Free Base

>  <CAS> (524)
125-10-0

>  <URL> (524)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (525)
7882

>  <Formula> (525)
C21H19NO5

>  <MolWeight> (525)
365.37926

>  <Cat> (525)
S0235

>  <Name> (525)
Lavendustin B

>  <Synonyms> (525)
N/A

>  <Target> (525)
Integrase

>  <Form> (525)
Free Base

>  <CAS> (525)
125697-91-8

>  <URL> (525)
http://www.selleckchem.com/products/lavendustin-b.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (526)
7886

>  <Formula> (526)
C21H25ClN2O3

>  <MolWeight> (526)
388.8878

>  <Cat> (526)
S5864

>  <Name> (526)
Levocetirizine

>  <Synonyms> (526)
LCZ, (R)-Cetirizine

>  <Target> (526)
Histamine Receptor

>  <Form> (526)
Free Base

>  <CAS> (526)
130018-77-8

>  <URL> (526)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/06292109282D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (527)
7889

>  <Formula> (527)
C20H24N2O2

>  <MolWeight> (527)
324.41676

>  <Cat> (527)
S4495

>  <Name> (527)
Quinine

>  <Synonyms> (527)
N/A

>  <Target> (527)
Potassium Channel

>  <Form> (527)
Free Base

>  <CAS> (527)
130-95-0

>  <URL> (527)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/06292109282D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (528)
7902

>  <Formula> (528)
C20H21N5O6

>  <MolWeight> (528)
427.41064

>  <Cat> (528)
S5971

>  <Name> (528)
Pemetrexed

>  <Synonyms> (528)
LY231514, Alimta

>  <Target> (528)
Thymidylate Synthase

>  <Form> (528)
Free Base

>  <CAS> (528)
137281-23-3

>  <URL> (528)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (529)
7908

>  <Formula> (529)
C46H62N12O14P2

>  <MolWeight> (529)
1069.004002

>  <Cat> (529)
S4427

>  <Name> (529)
Tenofovir alafenamide hemifumarate

>  <Synonyms> (529)
TAF hemifumarate, GS-7340 hemifumarate

>  <Target> (529)
Reverse Transcriptase

>  <Form> (529)
Hemifumarate

>  <CAS> (529)
1392275-56-7

>  <URL> (529)
http://www.selleckchem.com/products/tenofovir-alafenamide-hemifumarate.html

$$$$

csChFnd80/06292109282D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (530)
7910

>  <Formula> (530)
C10H20N2O4

>  <MolWeight> (530)
232.2768

>  <Cat> (530)
S4443

>  <Name> (530)
Piperazine adipate

>  <Synonyms> (530)
N/A

>  <Target> (530)
Others

>  <Form> (530)
Free Base

>  <CAS> (530)
142-88-1

>  <URL> (530)
http://www.selleckchem.com/products/piperazine-adipate.html

$$$$

csChFnd80/06292109282D

 69 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (531)
7912

>  <Formula> (531)
C52H60F2N8O7

>  <MolWeight> (531)
947.0790064

>  <Cat> (531)
S4434

>  <Name> (531)
Ledipasvir acetone

>  <Synonyms> (531)
GS-5885 acetone

>  <Target> (531)
Anti-infection

>  <Form> (531)
Free Base

>  <CAS> (531)
1441674-54-9

>  <URL> (531)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/06292109282D

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (532)
7917

>  <Formula> (532)
C30H26N2O13

>  <MolWeight> (532)
622.53304

>  <Cat> (532)
S5975

>  <Name> (532)
Calcein

>  <Synonyms> (532)
Fluorexon

>  <Target> (532)
Dyes

>  <Form> (532)
Free Base

>  <CAS> (532)
1461-15-0

>  <URL> (532)
http://www.selleckchem.com/products/calcein.html

$$$$

csChFnd80/06292109282D

 45 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (533)
7918

>  <Formula> (533)
C38H59FO6

>  <MolWeight> (533)
630.8698632

>  <Cat> (533)
S5184

>  <Name> (533)
Dexamethasone palmitate

>  <Synonyms> (533)
DXP

>  <Target> (533)
Glucocorticoid Receptor

>  <Form> (533)
Free Base

>  <CAS> (533)
14899-36-6

>  <URL> (533)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/06292109282D

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M  END
>  <Mol_ID> (534)
7925

>  <Formula> (534)
C205H340N60O53

>  <MolWeight> (534)
4493.2633

>  <Cat> (534)
P1201

>  <Name> (534)
LL37 (Human cathelicidin)

>  <Synonyms> (534)
Ropocamptide

>  <Target> (534)
Anti-infection

>  <Form> (534)
Free Base

>  <CAS> (534)
154947-66-7

>  <URL> (534)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/06292109282D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
7929

>  <Formula> (535)
C18H19FN2O4S

>  <MolWeight> (535)
378.4178632

>  <Cat> (535)
S0796

>  <Name> (535)
JNJ-632

>  <Synonyms> (535)
N/A

>  <Target> (535)
Anti-infection

>  <Form> (535)
Free Base

>  <CAS> (535)
1572510-42-9

>  <URL> (535)
http://www.selleckchem.com/products/jnj-632.html

$$$$

csChFnd80/06292109282D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (536)
7931

>  <Formula> (536)
C21H21BrN2O3

>  <MolWeight> (536)
429.30704

>  <Cat> (536)
S0183

>  <Name> (536)
NIBR189

>  <Synonyms> (536)
N/A

>  <Target> (536)
GPR

>  <Form> (536)
Free Base

>  <CAS> (536)
1599432-08-2

>  <URL> (536)
http://www.selleckchem.com/products/nibr189.html

$$$$

csChFnd80/06292109282D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   11.0988    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    7.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5985    6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    8.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (537)
7944

>  <Formula> (537)
C18H21N3O4

>  <MolWeight> (537)
343.37704

>  <Cat> (537)
S4945

>  <Name> (537)
Ethacridine lactate

>  <Synonyms> (537)
Acrinol

>  <Target> (537)
Anti-infection

>  <Form> (537)
Free Base

>  <CAS> (537)
1837-57-6

>  <URL> (537)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/06292109282D

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.8074    6.1889    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    7.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424    4.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    6.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    5.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575    8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   10.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071    3.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563   10.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5826   11.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166   13.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    7.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   11.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0462    9.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2120    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963   12.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756   12.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 30  2  0  0  0  0
 11 31  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (538)
7954

>  <Formula> (538)
C19H30N5O10P

>  <MolWeight> (538)
519.442761

>  <Cat> (538)
S5959

>  <Name> (538)
Tenofovir Disoproxil

>  <Synonyms> (538)
Bis(POC)-PMPA, GS 4331

>  <Target> (538)
Reverse Transcriptase

>  <Form> (538)
Free Base

>  <CAS> (538)
201341-05-1

>  <URL> (538)
http://www.selleckchem.com/products/tenofovir-disoproxil.html

$$$$

csChFnd80/06292109282D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (539)
7961

>  <Formula> (539)
C7H16ClNO3

>  <MolWeight> (539)
197.65984

>  <Cat> (539)
S5922

>  <Name> (539)
L-Carnitine hydrochloride

>  <Synonyms> (539)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (539)
Leukotriene

>  <Form> (539)
Hydrochloride

>  <CAS> (539)
6645-46-1

>  <URL> (539)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/06292109282D

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.3069    4.4829    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.9467    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635    9.6296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1324    6.9016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4948    8.2538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0909    6.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    7.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (540)
7962

>  <Formula> (540)
C20H32BrNO4

>  <MolWeight> (540)
430.37638

>  <Cat> (540)
S5777

>  <Name> (540)
Ipratropium bromide monohydrate

>  <Synonyms> (540)
Atrovent, Sch 1000 monohydrate

>  <Target> (540)
AChR

>  <Form> (540)
Monohydrate

>  <CAS> (540)
66985-17-9

>  <URL> (540)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/06292109282D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    7.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4288    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    0.0000    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
  2  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  2  0  0  0  0
 11 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
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (541)
7971

>  <Formula> (541)
C17H19N3O7S

>  <MolWeight> (541)
409.41366

>  <Cat> (541)
S3511

>  <Name> (541)
FOY251

>  <Synonyms> (541)
N/A

>  <Target> (541)
Serine Protease

>  <Form> (541)
Free Base

>  <CAS> (541)
71079-09-9

>  <URL> (541)
http://www.selleckchem.com/products/foy251.html

$$$$

csChFnd80/06292109282D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2999    2.0103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3648   11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047   11.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   12.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6046   14.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 29  1  0  0  0  0
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 10 17  1  0  0  0  0
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 14 28  2  0  0  0  0
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 16 35  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (542)
7981

>  <Formula> (542)
C25H26N7O8P

>  <MolWeight> (542)
583.489801

>  <Cat> (542)
S7220

>  <Name> (542)
Fostemsavir

>  <Synonyms> (542)
BMS-663068, Rukobia

>  <Target> (542)
gp120/CD4

>  <Form> (542)
Free Base

>  <CAS> (542)
864953-29-7

>  <URL> (542)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/06292109282D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1238    4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0853    5.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.6847    5.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 11  1  1  0  0  0
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 10 11  1  1  0  0  0
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 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (543)
7982

>  <Formula> (543)
C19H15F3N2O3

>  <MolWeight> (543)
376.3292096

>  <Cat> (543)
S3380

>  <Name> (543)
Tecovirimat

>  <Synonyms> (543)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (543)
Anti-infection

>  <Form> (543)
Free Base

>  <CAS> (543)
869572-92-9

>  <URL> (543)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/06292109282D

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.0367    3.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (544)
7983

>  <Formula> (544)
C24H32N4O6

>  <MolWeight> (544)
472.53408

>  <Cat> (544)
S9731

>  <Name> (544)
PF-00835231

>  <Synonyms> (544)
N/A

>  <Target> (544)
COVID-19

>  <Form> (544)
Free Base

>  <CAS> (544)
870153-29-0

>  <URL> (544)
http://www.selleckchem.com/products/pf-00835231.html

$$$$

csChFnd80/06292109282D

 36 36  0  0  0  0  0  0  0  0999 V2000
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 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
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 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
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 28 30  1  0  0  0  0
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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (545)
7987

>  <Formula> (545)
C24H29ClN2O9

>  <MolWeight> (545)
524.94806

>  <Cat> (545)
S5966

>  <Name> (545)
Amlodipine maleate

>  <Synonyms> (545)
Amvaz, UK-48340 maleate

>  <Target> (545)
Calcium Channel

>  <Form> (545)
Maleate

>  <CAS> (545)
88150-47-4

>  <URL> (545)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/06292109282D

 48 43  0  0  0  0  0  0  0  0999 V2000
   17.0439    1.3953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3579    0.0212    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.7561    1.3650    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.8970    7.6474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    7.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6487    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5758   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   10.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   10.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758   10.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    4.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    4.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8957    4.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0481    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0481    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4221    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5253    8.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6229    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6229    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    7.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1027    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    5.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    6.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    5.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8472    6.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    5.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    9.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 37  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 27  2  0  0  0  0
  7 32  1  0  0  0  0
 11 43  1  0  0  0  0
 11 46  1  0  0  0  0
 12 44  1  0  0  0  0
 12 47  1  0  0  0  0
 13 45  1  0  0  0  0
 13 48  1  0  0  0  0
 20 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 30  1  0  0  0  0
 21 34  2  0  0  0  0
 22 34  1  0  0  0  0
 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 38  1  0  0  0  0
 24 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 38  2  0  0  0  0
 25 39  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
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (546)
7993

>  <Formula> (546)
C23H36FN6Na2O15P

>  <MolWeight> (546)
732.5148442

>  <Cat> (546)
S4944

>  <Name> (546)
Fostamatinib disodium hexahydrate

>  <Synonyms> (546)
Tavalisse, R788 disodium hexahydrate, Tamatinib Fosdium hexahydrate

>  <Target> (546)
Syk

>  <Form> (546)
Disodium hexahydrate

>  <CAS> (546)
914295-16-2

>  <URL> (546)
http://www.selleckchem.com/products/fostamatinib-disodium-hexahydrate.html

$$$$

csChFnd80/06292109282D

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.9474   11.1516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.1876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    9.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    8.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   14.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 N   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
    3.6374   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  2  0  0  0  0
 12 33  2  0  0  0  0
 12 37  1  0  0  0  0
 13 39  1  0  0  0  0
 13 41  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (547)
7994

>  <Formula> (547)
C28H25ClF3N7O2

>  <MolWeight> (547)
583.9920096

>  <Cat> (547)
S4895

>  <Name> (547)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (547)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (547)
Bcr-Abl

>  <Form> (547)
Hydrochloride monohydrate

>  <CAS> (547)
923288-90-8

>  <URL> (547)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/06292109282D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.0412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    3.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3669    6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (548)
7996

>  <Formula> (548)
C17H19ClFN3O3

>  <MolWeight> (548)
367.8024632

>  <Cat> (548)
S5008

>  <Name> (548)
Ciprofloxacin hydrochloride

>  <Synonyms> (548)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (548)
Topoisomerase

>  <Form> (548)
Hydrochloride

>  <CAS> (548)
93107-08-5

>  <URL> (548)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/06292109282D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8951    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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   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    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  2  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
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 16  1  0  0  0  0
  8 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
 21 22  2  0  0  0  0
 22 17  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 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
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (549)
7997

>  <Formula> (549)
C23H14F2NNaO2

>  <MolWeight> (549)
397.3493364

>  <Cat> (549)
S3565

>  <Name> (549)
Brequinar Sodium

>  <Synonyms> (549)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (549)
Dehydrogenase

>  <Form> (549)
Sodium

>  <CAS> (549)
96201-88-6

>  <URL> (549)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/06292109282D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    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  2  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
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (550)
8001

>  <Formula> (550)
C13H15Cl2N3

>  <MolWeight> (550)
284.1843

>  <Cat> (550)
S0717

>  <Name> (550)
Varenicline dihydrochloride

>  <Synonyms> (550)
Chantix, Champix

>  <Target> (550)
AChR

>  <Form> (550)
Dihydrochloride

>  <CAS> (550)
866823-63-4

>  <URL> (550)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/06292109282D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    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  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (551)
8002

>  <Formula> (551)
C5H10N2O7P2

>  <MolWeight> (551)
272.089622

>  <Cat> (551)
S1314

>  <Name> (551)
Zoledronic Acid

>  <Synonyms> (551)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (551)
Ras

>  <Form> (551)
Free Base

>  <CAS> (551)
118072-93-8

>  <URL> (551)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/06292109282D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0000    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
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (552)
8013

>  <Formula> (552)
C20H23N

>  <MolWeight> (552)
277.40332

>  <Cat> (552)
S5947

>  <Name> (552)
Amitriptyline

>  <Synonyms> (552)
MK-230, N-750, Ro41575

>  <Target> (552)
Serotonin Transporter

>  <Form> (552)
Free Base

>  <CAS> (552)
50-48-6

>  <URL> (552)
http://www.selleckchem.com/products/amitriptyline.html

$$$$

csChFnd80/06292109282D

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.9088    9.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   11.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   12.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   11.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   13.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   14.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    9.4872    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.0802   10.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972    7.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    7.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    9.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    4.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    5.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2907   10.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    9.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    8.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699    8.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884   11.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733   13.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    9.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7780    8.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3707    8.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6111    9.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    8.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   12.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6054   12.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922   12.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574   12.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    7.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6737   10.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    5.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    7.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   10.8172    0.0000 O   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
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8  1  1  1  0  0  0
  8 17  1  6  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 22 10  1  6  0  0  0
 23 11  1  6  0  0  0
 12 26  1  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 38  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  2  0  0  0  0
 32 17  1  0  0  0  0
 18 27  3  0  0  0  0
 19 31  2  0  0  0  0
 19 33  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  1  0  0  0
 21 27  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  1  0  0  0
 25 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
  8 42  2  0  0  0  0
M  END
>  <Mol_ID> (553)
8014

>  <Formula> (553)
C27H35N6O8P

>  <MolWeight> (553)
602.575961

>  <Cat> (553)
S8932

>  <Name> (553)
Remdesivir (GS-5734)

>  <Synonyms> (553)
N/A

>  <Target> (553)
Anti-infection

>  <Form> (553)
Free Base

>  <CAS> (553)
1809249-37-3

>  <URL> (553)
http://www.selleckchem.com/products/remdesivir.html

$$$$
