untitled.cdx
csChFnd80/03272413172D

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1

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S1013

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Bortezomib (Velcade)

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MG-341, PS-341

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Proteasome

>  <Form> (1)
Free Base

>  <CAS> (1)
179324-69-7

>  <URL> (1)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (2)
2

>  <Formula> (2)
C30H35N7O4S

>  <MolWeight> (2)
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>  <Cat> (2)
S1026

>  <Name> (2)
Imatinib Mesylate (STI571)

>  <Synonyms> (2)
CGP-57148B, ST-1571 Mesylate

>  <Target> (2)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (2)
Mesylate

>  <CAS> (2)
220127-57-1

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

$$$$
untitled.cdx
csChFnd80/03272413172D

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3

>  <Formula> (3)
C21H23N3O2

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349.42622

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S1030

>  <Name> (3)
Panobinostat (LBH589)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
HDAC 

>  <Form> (3)
Free Base

>  <CAS> (3)
404950-80-7

>  <URL> (3)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C28H22F3N7O

>  <MolWeight> (4)
529.5157896

>  <Cat> (4)
S1033

>  <Name> (4)
Nilotinib (AMN-107)

>  <Synonyms> (4)
Tasigna 

>  <Target> (4)
Bcr-Abl

>  <Form> (4)
Free Base

>  <CAS> (4)
641571-10-0

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

$$$$
RAPAMYCIN.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (5)
5

>  <Formula> (5)
C51H79NO13

>  <MolWeight> (5)
914.17186

>  <Cat> (5)
S1039

>  <Name> (5)
Rapamycin (Sirolimus)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
mTOR 

>  <Form> (5)
Free Base

>  <CAS> (5)
53123-88-9

>  <URL> (5)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C28H24ClF3N4O6S

>  <MolWeight> (6)
637.0265696

>  <Cat> (6)
S1040

>  <Name> (6)
Sorafenib Tosylate

>  <Synonyms> (6)
Bay 43-9006 

>  <Target> (6)
VEGFR, PDGFR, Raf

>  <Form> (6)
Tosylate

>  <CAS> (6)
475207-59-1

>  <URL> (6)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
vorinostat.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (7)
7

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S1047

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Vorinostat (SAHA, MK0683)

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SAHA, MK0683, suberoylanilide hydroxamic acid

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HDAC

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Free Base

>  <CAS> (7)
149647-78-9

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

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Obatoclax mesylate (GX15-070)

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N/A 

>  <Target> (8)
Bcl-2 

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Mesylate

>  <CAS> (8)
803712-79-0

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

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Iniparib (BSI-201)

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SAR240550 

>  <Target> (9)
PARP 

>  <Form> (9)
Free Base

>  <CAS> (9)
160003-66-7

>  <URL> (9)
http://www.selleckchem.com/products/BSI-201.html

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OSU-03012 (AR-12)

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AR-12 

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PDK-1

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Free Base

>  <CAS> (10)
742112-33-0

>  <URL> (10)
http://www.selleckchem.com/products/OSU-03012.html

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>  <URL> (11)
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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C17H24N4O2S2

>  <MolWeight> (12)
380.52806

>  <Cat> (12)
S1145

>  <Name> (12)
SNS-032 (BMS-387032)

>  <Synonyms> (12)
BMS-387032

>  <Target> (12)
CDK 

>  <Form> (12)
Free Base

>  <CAS> (12)
345627-80-7

>  <URL> (12)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C19H26N6O

>  <MolWeight> (13)
354.44934

>  <Cat> (13)
S1153

>  <Name> (13)
Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (13)
N/A 

>  <Target> (13)
CDK 

>  <Form> (13)
Free Base

>  <CAS> (13)
186692-46-6 

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

$$$$
S31-201.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C16H15NO7S

>  <MolWeight> (14)
365.3578

>  <Cat> (14)
S1155

>  <Name> (14)
NSC 74859 (S3I-201)

>  <Synonyms> (14)
N/A 

>  <Target> (14)
STAT

>  <Form> (14)
Free Base

>  <CAS> (14)
501919-59-1

>  <URL> (14)
http://www.selleckchem.com/products/S31-201.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C35H46FN5O9S

>  <MolWeight> (15)
731.8312432

>  <Cat> (15)
S1183

>  <Name> (15)
Danoprevir (ITMN-191)

>  <Synonyms> (15)
RG7227, ITMN-191, RO5190591

>  <Target> (15)
Proteasome, HCV Protease

>  <Form> (15)
Free Base

>  <CAS> (15)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C37H48N6O5S2

>  <MolWeight> (16)
720.94422

>  <Cat> (16)
S1185

>  <Name> (16)
Ritonavir

>  <Synonyms> (16)
Norvir, Norvir Softgel

>  <Target> (16)
HIV Protease

>  <Form> (16)
Free Base

>  <CAS> (16)
155213-67-5

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

$$$$
Aprepitant.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C23H21F7N4O3

>  <MolWeight> (17)
534.4266624

>  <Cat> (17)
S1189

>  <Name> (17)
Aprepitant (MK-0869)

>  <Synonyms> (17)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (17)
Substance P

>  <Form> (17)
Free Base

>  <CAS> (17)
170729-80-3

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03272413172D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C27H30ClNO11

>  <MolWeight> (18)
579.9802

>  <Cat> (18)
S1208

>  <Name> (18)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (18)
N/A 

>  <Target> (18)
Topoisomerase

>  <Form> (18)
Hydrochloride

>  <CAS> (18)
25316-40-9

>  <URL> (18)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C4H3FN2O2

>  <MolWeight> (19)
130.0772232

>  <Cat> (19)
S1209

>  <Name> (19)
Adrucil (Fluorouracil)

>  <Synonyms> (19)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (19)
DNA/RNA Synthesis

>  <Form> (19)
Free Base

>  <CAS> (19)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03272413172D

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   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C20H22N8O5

>  <MolWeight> (20)
454.43928

>  <Cat> (20)
S1210

>  <Name> (20)
Abitrexate (Methotrexate)

>  <Synonyms> (20)
Methotrexate, Rheumatrex, Trexall

>  <Target> (20)
DHFR

>  <Form> (20)
Free Base

>  <CAS> (20)
21672

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 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 16  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C22H23ClF3N

>  <MolWeight> (21)
393.8729296

>  <Cat> (21)
S1260

>  <Name> (21)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (21)
Mimpara, Sensipar

>  <Target> (21)
CaSR

>  <Form> (21)
Hydrochloride

>  <CAS> (21)
364782-34-3

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

$$$$
Carmofur.cdx
csChFnd80/03272413172D

 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
    1.2124    0.7024    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
  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
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C11H16FN3O3

>  <MolWeight> (22)
257.2614432

>  <Cat> (22)
S1289

>  <Name> (22)
Carmofur

>  <Synonyms> (22)
HCFU

>  <Target> (22)
Antimetabolites

>  <Form> (22)
Free Base

>  <CAS> (22)
61422-45-5

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

$$$$
Hydroxyurea.cdx
csChFnd80/03272413172D

  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
    3.6415    2.1024    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
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
CH4N2O2

>  <MolWeight> (23)
76.05466

>  <Cat> (23)
S1896

>  <Name> (23)
Hydroxyurea (Cytodrox)

>  <Synonyms> (23)
Hydrea, Biosupressin

>  <Target> (23)
DNA/RNA Synthesis

>  <Form> (23)
Free Base

>  <CAS> (23)
127-07-1

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

$$$$

csChFnd80/03272413172D

 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
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    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
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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
  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
  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> (24)
24

>  <Formula> (24)
C25H30ClN3

>  <MolWeight> (24)
407.9788

>  <Cat> (24)
S1917

>  <Name> (24)
Crystal violet 

>  <Synonyms> (24)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (24)
Others

>  <Form> (24)
quaternary-N chloride salt

>  <CAS> (24)
548-62-9

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

$$$$
Floxuridine.cdx
csChFnd80/03272413172D

 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
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.3644    1.4536    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
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  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
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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C9H11FN2O5

>  <MolWeight> (25)
246.1924432

>  <Cat> (25)
S1299

>  <Name> (25)
Floxuridine

>  <Synonyms> (25)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (25)
DNA/RNA Synthesis

>  <Form> (25)
Free Base

>  <CAS> (25)
50-91-9

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

$$$$
Megestrol Acetate.cdx
csChFnd80/03272413172D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C24H32O4

>  <MolWeight> (26)
384.50848

>  <Cat> (26)
S1304

>  <Name> (26)
Megestrol Acetate

>  <Synonyms> (26)
Megace, Megace ES

>  <Target> (26)
Androgen Receptor

>  <Form> (26)
Free Base

>  <CAS> (26)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/03272413172D

 10 11  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
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C5H4N4S

>  <MolWeight> (27)
152.17706

>  <Cat> (27)
S1305

>  <Name> (27)
Mercaptopurine (6-MP)

>  <Synonyms> (27)
N/A

>  <Target> (27)
DNA/RNA Synthesis 

>  <Form> (27)
Free Base

>  <CAS> (27)
50-44-2

>  <URL> (27)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Dexamethasone.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C22H29FO5

>  <MolWeight> (28)
392.4610632

>  <Cat> (28)
S1322

>  <Name> (28)
Dexamethasone

>  <Synonyms> (28)
Decadron

>  <Target> (28)
IL Receptor

>  <Form> (28)
Free Base

>  <CAS> (28)
18296

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/03272413172D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C22H23ClN2O2

>  <MolWeight> (29)
382.88322

>  <Cat> (29)
S1358

>  <Name> (29)
Loratadine

>  <Synonyms> (29)
Alavert, Claritin

>  <Target> (29)
Histamine Receptor

>  <Form> (29)
Free Base

>  <CAS> (29)
79794-75-5

>  <URL> (29)
http://www.selleckchem.com/products/Loratadine.html

$$$$
BMS707035.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (30)
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>  <Target> (30)
Integrase

>  <Form> (30)
Free Base

>  <CAS> (30)
729607-74-3

>  <URL> (30)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/03272413172D

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>  <Formula> (31)
C37H48N4O5

>  <MolWeight> (31)
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>  <Name> (31)
Lopinavir (ABT-378)

>  <Synonyms> (31)
ABT-378

>  <Target> (31)
HIV Protease

>  <Form> (31)
Free Base

>  <CAS> (31)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (32)
32

>  <Formula> (32)
C21H25N5O8S2

>  <MolWeight> (32)
539.5819

>  <Cat> (32)
S1386

>  <Name> (32)
Nafamostat mesylate

>  <Synonyms> (32)
Futhan, FUT-175

>  <Target> (32)
Proteasome

>  <Form> (32)
Dimesylate

>  <CAS> (32)
82956-11-4

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

$$$$
Pelitinib.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (33)
33

>  <Formula> (33)
C24H23ClFN5O2

>  <MolWeight> (33)
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>  <Cat> (33)
S1392

>  <Name> (33)
Pelitinib (EKB-569)

>  <Synonyms> (33)
WAY-EKB 569

>  <Target> (33)
EGFR

>  <Form> (33)
Free Base

>  <CAS> (33)
257933-82-7

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

$$$$
resveratrol.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (34)
34

>  <Formula> (34)
C14H12O3

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>  <Name> (34)
Resveratrol

>  <Synonyms> (34)
N/A

>  <Target> (34)
Sirtuin

>  <Form> (34)
Free Base

>  <CAS> (34)
501-36-0

>  <URL> (34)
http://www.selleckchem.com/products/Resveratrol.html

$$$$

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>  <Mol_ID> (35)
35

>  <Formula> (35)
C23H34N5O14P

>  <MolWeight> (35)
635.514921

>  <Cat> (35)
S1400

>  <Name> (35)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (35)
Viread

>  <Target> (35)
Reverse Transcriptase

>  <Form> (35)
Fumarate

>  <CAS> (35)
202138-50-9

>  <URL> (35)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/03272413172D

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>  <Mol_ID> (36)
36

>  <Formula> (36)
C9H14N5O4P

>  <MolWeight> (36)
287.212321

>  <Cat> (36)
S1401

>  <Name> (36)
Tenofovir (Viread)

>  <Synonyms> (36)
Viread

>  <Target> (36)
Reverse Transcriptase

>  <Form> (36)
Free Base

>  <CAS> (36)
147127-20-6

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (37)
37

>  <Formula> (37)
C5H10ClNO3

>  <MolWeight> (37)
167.5908

>  <Cat> (37)
S2553

>  <Name> (37)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (37)
Levulan, ALA

>  <Target> (37)
Others

>  <Form> (37)
Hydrochloride

>  <CAS> (37)
1297222

>  <URL> (37)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Rolipram.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (38)
38

>  <Formula> (38)
C16H21NO3

>  <MolWeight> (38)
275.34284

>  <Cat> (38)
S1430

>  <Name> (38)
Rolipram

>  <Synonyms> (38)
N/A

>  <Target> (38)
PDE

>  <Form> (38)
Free Base

>  <CAS> (38)
61413-54-5

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

$$$$
PHA-6806320.cdx
csChFnd80/03272413172D

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Aurora Kinase

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>  <Synonyms> (40)
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>  <Target> (40)
HCV Protease

>  <Form> (40)
Free Base

>  <CAS> (40)
1026785-55-6

>  <URL> (40)
http://www.selleckchem.com/products/VX-222.html

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>  <Mol_ID> (41)
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>  <Formula> (41)
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>  <Synonyms> (41)
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>  <Target> (41)
HCV Protease

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1009119-64-5

>  <URL> (41)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
PHA-793887.cdx
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N/A

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CDK

>  <Form> (42)
Free Base

>  <CAS> (42)
718630-59-2

>  <URL> (42)
http://www.selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C14H16ClN3O4S2

>  <MolWeight> (43)
389.87754

>  <Cat> (43)
S1489

>  <Name> (43)
PIK-93

>  <Synonyms> (43)
N/A

>  <Target> (43)
PI3K, VEGFR

>  <Form> (43)
Free Base

>  <CAS> (43)
593960-11-3

>  <URL> (43)
http://www.selleckchem.com/products/PIK-93.html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03272413172D

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>  <Mol_ID> (44)
44

>  <Formula> (44)
C23H31NO7

>  <MolWeight> (44)
433.49474

>  <Cat> (44)
S1501

>  <Name> (44)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (44)
CellCept, RS 61443, TM-MMF

>  <Target> (44)
Dehydrogenase

>  <Form> (44)
Free Base

>  <CAS> (44)
128794-94-5

>  <URL> (44)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AT7519.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (45)
45

>  <Formula> (45)
C16H17Cl2N5O2

>  <MolWeight> (45)
382.24448

>  <Cat> (45)
S1524

>  <Name> (45)
AT7519

>  <Synonyms> (45)
N/A

>  <Target> (45)
CDK 

>  <Form> (45)
Free Base

>  <CAS> (45)
844442-38-2

>  <URL> (45)
http://www.selleckchem.com/products/AT7519.html

$$$$
Hesperadin .cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C29H32N4O3S

>  <MolWeight> (46)
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>  <Cat> (46)
S1529

>  <Name> (46)
Hesperadin

>  <Synonyms> (46)
N/A

>  <Target> (46)
Aurora Kinase

>  <Form> (46)
Free Base

>  <CAS> (46)
422513-13-1

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

$$$$
DMXAA.cdx
csChFnd80/03272413172D

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    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    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
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  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
 13 16  1  0  0  0  0
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  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C17H14O4

>  <MolWeight> (47)
282.29066

>  <Cat> (47)
S1537

>  <Name> (47)
DMXAA (Vadimezan)

>  <Synonyms> (47)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (47)
VDA

>  <Form> (47)
Free Base

>  <CAS> (47)
117570-53-3

>  <URL> (47)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Pimobendan.cdx
csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    9.7597    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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
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 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> (48)
48

>  <Formula> (48)
C19H18N4O2

>  <MolWeight> (48)
334.37182

>  <Cat> (48)
S1550

>  <Name> (48)
Pimobendan (Vetmedin)

>  <Synonyms> (48)
Acardi, pimobendane

>  <Target> (48)
PDE

>  <Form> (48)
Free Base

>  <CAS> (48)
74150-27-9

>  <URL> (48)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/03272413172D

 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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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C22H25Cl2N3O

>  <MolWeight> (49)
418.3594

>  <Cat> (49)
S2552

>  <Name> (49)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (49)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (49)
Histamine Receptor

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
79307-93-0

>  <URL> (49)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Fasudil HCl.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C14H18ClN3O2S

>  <MolWeight> (50)
327.82962

>  <Cat> (50)
S1573

>  <Name> (50)
Fasudil HCl (HA-1077)

>  <Synonyms> (50)
AT-877 

>  <Target> (50)
ROCK

>  <Form> (50)
Hydrochloride

>  <CAS> (50)
105628-07-7

>  <URL> (50)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Furosemide.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C12H11ClN2O5S

>  <MolWeight> (51)
330.74414

>  <Cat> (51)
S1603

>  <Name> (51)
Furosemide (Lasix)

>  <Synonyms> (51)
Lasix, Frusemide

>  <Target> (51)
Sodium Channel

>  <Form> (51)
Free Base

>  <CAS> (51)
54-31-9

>  <URL> (51)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    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  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  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C21H26O5

>  <MolWeight> (52)
358.42814

>  <Cat> (52)
S1622

>  <Name> (52)
Prednisone (Adasone)

>  <Synonyms> (52)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (52)
Glucocorticoid Receptor

>  <Form> (52)
Free Base

>  <CAS> (52)
19420

>  <URL> (52)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C5H9NO3S

>  <MolWeight> (53)
163.19486

>  <Cat> (53)
S1623

>  <Name> (53)
Acetylcysteine

>  <Synonyms> (53)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (53)
AChR

>  <Form> (53)
Free Base

>  <CAS> (53)
616-91-1

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

$$$$
Naproxen sodium.cdx
csChFnd80/03272413172D

 18 18  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
    1.2082    0.0024    0.0000 O   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
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C14H13NaO3

>  <MolWeight> (54)
252.24099

>  <Cat> (54)
S1626

>  <Name> (54)
Naproxen Sodium

>  <Synonyms> (54)
Anaprox, Naprelan 

>  <Target> (54)
COX

>  <Form> (54)
Sodium Salt

>  <CAS> (54)
26159-34-2

>  <URL> (54)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C12H9N3O5S

>  <MolWeight> (55)
307.28196

>  <Cat> (55)
S1627

>  <Name> (55)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (55)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <CAS> (55)
55981-09-4

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

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03272413172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    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  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C13H18O2

>  <MolWeight> (56)
206.28082

>  <Cat> (56)
S1638

>  <Name> (56)
Ibuprofen (Advil)

>  <Synonyms> (56)
Brufen, Nurofen, Motrin 

>  <Target> (56)
COX

>  <Form> (56)
Free Base

>  <CAS> (56)
15687-27-1

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

$$$$
Artemisinin.cdx
csChFnd80/03272413172D

 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
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    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  1  0  0  0  0
  7  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 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> (57)
57

>  <Formula> (57)
C15H22O5

>  <MolWeight> (57)
282.33218

>  <Cat> (57)
S1282

>  <Name> (57)
Artemisinin

>  <Synonyms> (57)
Qinghaosu

>  <Target> (57)
Antifection

>  <Form> (57)
Free Base

>  <CAS> (57)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/03272413172D

 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
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.7858    4.9261    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
  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
 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  2  0  0  0  0
M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C19H28O8

>  <MolWeight> (58)
384.42082

>  <Cat> (58)
S2265

>  <Name> (58)
Artesunate

>  <Synonyms> (58)
N/A

>  <Target> (58)
STAT

>  <Form> (58)
Free Base

>  <CAS> (58)
88495-63-0

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

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/03272413172D

 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
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    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  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
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C10H14N2O5

>  <MolWeight> (59)
242.22856

>  <Cat> (59)
S1651

>  <Name> (59)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (59)
N/A

>  <Target> (59)
Reverse Transcriptase

>  <Form> (59)
Free Base

>  <CAS> (59)
3424-98-4

>  <URL> (59)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03272413172D

 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
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C10H20N2S4

>  <MolWeight> (60)
296.5392

>  <Cat> (60)
S1680

>  <Name> (60)
Disulfiram (Antabuse)

>  <Synonyms> (60)
Antabuse, Antabus

>  <Target> (60)
Dehydrogenase

>  <Form> (60)
Free Base

>  <CAS> (60)
97-77-8

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

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C20H30BrNO3

>  <MolWeight> (61)
412.3611

>  <Cat> (61)
S1683

>  <Name> (61)
Ipratropium bromide

>  <Synonyms> (61)
Atrovent, Apovent, Aerovent

>  <Target> (61)
AChR

>  <Form> (61)
Bromide

>  <CAS> (61)
22254-24-6

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

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/03272413172D

 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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    4.8497    4.9000    0.0000 N   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
    7.2704    2.1024    0.0000 O   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
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C19H24N2O2

>  <MolWeight> (62)
312.40606

>  <Cat> (62)
S1691

>  <Name> (62)
Praziquantel (Biltricide)

>  <Synonyms> (62)
Droncit

>  <Target> (62)
Antifection

>  <Form> (62)
Free Base

>  <CAS> (62)
55268-74-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  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
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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  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  5  1  1  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
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C9H11F2N3O4

>  <MolWeight> (63)
263.1981464

>  <Cat> (63)
S1714

>  <Name> (63)
Gemcitabine (Gemzar)

>  <Synonyms> (63)
Gemzar

>  <Target> (63)
Autophagy,DNA/RNA Synthesis

>  <Form> (63)
Free Base

>  <CAS> (63)
95058-81-4 

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

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/03272413172D

 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
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  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  8  1  0  0  0  0
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 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> (64)
64

>  <Formula> (64)
C10H12N4O3

>  <MolWeight> (64)
236.22728

>  <Cat> (64)
S1702

>  <Name> (64)
Didanosine (Videx)

>  <Synonyms> (64)
Videx EC 

>  <Target> (64)
NULL

>  <Form> (64)
Free Base

>  <CAS> (64)
69655-05-6

>  <URL> (64)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/03272413172D

 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> (65)
65

>  <Formula> (65)
C8H11N3O3S

>  <MolWeight> (65)
229.25624

>  <Cat> (65)
S1706

>  <Name> (65)
Lamivudine (Epivir)

>  <Synonyms> (65)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (65)
Reverse Transcriptase

>  <Form> (65)
Free Base

>  <CAS> (65)
134678-17-4

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  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 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 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
 15 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
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C21H15N3O4

>  <MolWeight> (66)
373.3615

>  <Cat> (66)
S1712

>  <Name> (66)
Deferasirox (Exjade)

>  <Synonyms> (66)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (66)
P450 (e.g. CYP17)

>  <Form> (66)
Free Base

>  <CAS> (66)
201530-41-8

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

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/03272413172D

 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
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    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
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 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> (67)
67

>  <Formula> (67)
C20H32N5O8P

>  <MolWeight> (67)
501.470541

>  <Cat> (67)
S1718

>  <Name> (67)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (67)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (67)
Reverse Transcriptase

>  <Form> (67)
Free Base

>  <CAS> (67)
142340-99-6

>  <URL> (67)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/03272413172D

 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
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  1  2  1  0  0  0  0
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  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
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  7  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13  7  1  0  0  0  0
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 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C9H13N3O3

>  <MolWeight> (68)
211.21782

>  <Cat> (68)
S1719

>  <Name> (68)
Zalcitabine

>  <Synonyms> (68)
Hivid, Dideoxycytidine 

>  <Target> (68)
Reverse Transcriptase

>  <Form> (68)
Free Base

>  <CAS> (68)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C9H7N7O2S

>  <MolWeight> (69)
277.26258

>  <Cat> (69)
S1721

>  <Name> (69)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (69)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (69)
Rho

>  <Form> (69)
Free Base

>  <CAS> (69)
446-86-6

>  <URL> (69)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 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
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  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> (70)
70

>  <Formula> (70)
C22H30O5

>  <MolWeight> (70)
374.4706

>  <Cat> (70)
S1733

>  <Name> (70)
Methylprednisolone

>  <Synonyms> (70)
Medrol, Solu-Medrol, Medrone

>  <Target> (70)
Glucocorticoid Receptor

>  <Form> (70)
Free Base

>  <CAS> (70)
83-43-2

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/03272413172D

 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
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    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
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    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
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 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  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C15H14N4O

>  <MolWeight> (71)
266.29786

>  <Cat> (71)
S1742

>  <Name> (71)
Nevirapine (Viramune)

>  <Synonyms> (71)
Viramune, BI-RG 587

>  <Target> (71)
Reverse Transcriptase

>  <Form> (71)
Free Base

>  <CAS> (71)
129618-40-2

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/03272413172D

 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
    0.1925   10.1078    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> (72)
72

>  <Formula> (72)
C50H46CaF2N2O8

>  <MolWeight> (72)
880.9836464

>  <Cat> (72)
S1759

>  <Name> (72)
Pitavastatin calcium (Livalo)

>  <Synonyms> (72)
Livalo

>  <Target> (72)
HMG-CoA Reductase

>  <Form> (72)
Calcium salt

>  <CAS> (72)
147526-32-7

>  <URL> (72)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/03272413172D

 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
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  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
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    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
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    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
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    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
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 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 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C22H24N2O9

>  <MolWeight> (73)
460.43396

>  <Cat> (73)
S1773

>  <Name> (73)
Oxytetracycline (Terramycin)

>  <Synonyms> (73)
Terramycin, Liquamycin

>  <Target> (73)
NULL

>  <Form> (73)
Free Base

>  <CAS> (73)
79-57-2

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03272413172D

 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
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C5H5N5S

>  <MolWeight> (74)
167.1917

>  <Cat> (74)
S1774

>  <Name> (74)
Thioguanine

>  <Synonyms> (74)
6-Thioguanine

>  <Target> (74)
Others

>  <Form> (74)
Free Base

>  <CAS> (74)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    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
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 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 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C10H11F3N2O5

>  <MolWeight> (75)
296.1999496

>  <Cat> (75)
S1778

>  <Name> (75)
Trifluridine (Viroptic)

>  <Synonyms> (75)
Viroptic, Trifluorothymidine

>  <Target> (75)
NULL

>  <Form> (75)
Free Base

>  <CAS> (75)
70-00-8

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    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
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  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 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C10H13N5O4

>  <MolWeight> (76)
267.24132

>  <Cat> (76)
S1784

>  <Name> (76)
Vidarabine (Vira-A)

>  <Synonyms> (76)
Vira-A

>  <Target> (76)
5-alpha Reductase 

>  <Form> (76)
Free Base

>  <CAS> (76)
5536-17-4

>  <URL> (76)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
Acyclovir.cdx
csChFnd80/03272413172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    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  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C8H11N5O3

>  <MolWeight> (77)
225.20464

>  <Cat> (77)
S1807

>  <Name> (77)
Acyclovir (Aciclovir)

>  <Synonyms> (77)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (77)
Antifection

>  <Form> (77)
Free Base

>  <CAS> (77)
59277-89-3 

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

$$$$
Baricitinib.cdx
csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    2.6124    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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>  <Mol_ID> (78)
78

>  <Formula> (78)
C16H17N7O2S

>  <MolWeight> (78)
371.41688

>  <Cat> (78)
S2851

>  <Name> (78)
Baricitinib (LY3009104)

>  <Synonyms> (78)
INCB 28050

>  <Target> (78)
JAK

>  <Form> (78)
Free Base

>  <CAS> (78)
1187594-09-7

>  <URL> (78)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
Amlodipine besylate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (79)
79

>  <Formula> (79)
C26H31ClN2O8S

>  <MolWeight> (79)
567.05094

>  <Cat> (79)
S1813

>  <Name> (79)
Amlodipine besylate (Norvasc)

>  <Synonyms> (79)
N/A

>  <Target> (79)
Calcium Channel

>  <Form> (79)
Besylate

>  <CAS> (79)
111470-99-6

>  <URL> (79)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
Methoxsalen.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (80)
80

>  <Formula> (80)
C12H8O4

>  <MolWeight> (80)
216.18952

>  <Cat> (80)
S1952

>  <Name> (80)
Methoxsalen (Oxsoralen)

>  <Synonyms> (80)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (80)
P450 (e.g. CYP17)

>  <Form> (80)
Free Base

>  <CAS> (80)
298-81-7

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03272413172D

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>  <Mol_ID> (81)
81

>  <Formula> (81)
C32H37NO8

>  <MolWeight> (81)
563.63808

>  <Cat> (81)
S1972

>  <Name> (81)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (81)
Istubal

>  <Target> (81)
Estrogen/progestogen Receptor

>  <Form> (81)
Citrate

>  <CAS> (81)
54965-24-1

>  <URL> (81)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
untitled.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C23H23ClFNO5

>  <MolWeight> (82)
447.8838232

>  <Cat> (82)
S2001

>  <Name> (82)
Elvitegravir (GS-9137)

>  <Synonyms> (82)
N/A 

>  <Target> (82)
Integrase 

>  <Form> (82)
Free Base

>  <CAS> (82)
697761-98-1

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

$$$$
untitled.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C29H41F2N5O

>  <MolWeight> (83)
513.6655464

>  <Cat> (83)
S2003

>  <Name> (83)
Maraviroc

>  <Synonyms> (83)
UK-427857, Celsentri 

>  <Target> (83)
CCR5 

>  <Form> (83)
Free Base

>  <CAS> (83)
376348-65-1

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

$$$$
Raltegravir.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C20H21FN6O5

>  <MolWeight> (84)
444.4163432

>  <Cat> (84)
S2005

>  <Name> (84)
Raltegravir (MK-0518)

>  <Synonyms> (84)
Isentress 

>  <Target> (84)
Integrase

>  <Form> (84)
Free Base

>  <CAS> (84)
518048-05-0

>  <URL> (84)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C12H13ClN4

>  <MolWeight> (85)
248.71142

>  <Cat> (85)
S2006

>  <Name> (85)
Pyrimethamine

>  <Synonyms> (85)
Daraprim

>  <Target> (85)
NULL

>  <Form> (85)
Free Base

>  <CAS> (85)
58-14-0

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

$$$$
Silymarin.cdx
csChFnd80/03272413172D

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 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C25H22O10

>  <MolWeight> (86)
482.43618

>  <Cat> (86)
S2358

>  <Name> (86)
Silymarin (Silybin B)

>  <Synonyms> (86)
Silybin B, Silibinin B

>  <Target> (86)
NULL

>  <Form> (86)
Free Base

>  <CAS> (86)
65666-07-1

>  <URL> (86)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Xanthone.cdx
csChFnd80/03272413172D

 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
    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    3.6373    4.1951    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C13H8O2

>  <MolWeight> (87)
196.20142

>  <Cat> (87)
S2372

>  <Name> (87)
Xanthone (Genicide)

>  <Synonyms> (87)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (87)
Others

>  <Form> (87)
Free Base

>  <CAS> (87)
90-47-1 

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03272413172D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    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  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
  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  2  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 18  1  0  0  0  0
 18 12  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  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 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 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C42H65NO16

>  <MolWeight> (88)
839.9626

>  <Cat> (88)
S2376

>  <Name> (88)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (88)
AMGZ

>  <Target> (88)
Dehydrogenase

>  <Form> (88)
Glycyrrhizic acid salt

>  <CAS> (88)
1407-03-0

>  <URL> (88)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
L-carnitine.cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C7H15NO3

>  <MolWeight> (89)
161.1989

>  <Cat> (89)
S2388

>  <Name> (89)
L-carnitine (Levocarnitine)

>  <Synonyms> (89)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (89)
Others

>  <Form> (89)
quaternary-N  salt

>  <CAS> (89)
541-15-1

>  <URL> (89)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/03272413172D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    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
  4  7  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
  8 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  9  1  0  0  0  0
 12 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 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C22H28N2O11

>  <MolWeight> (90)
496.46452

>  <Cat> (90)
S2052

>  <Name> (90)
Oxytetracycline dihydrate

>  <Synonyms> (90)
N/A

>  <Target> (90)
Others

>  <Form> (90)
Dihydrate

>  <CAS> (90)
6153-64-6

>  <URL> (90)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C13H21ClN6O4

>  <MolWeight> (91)
360.79664

>  <Cat> (91)
S1876

>  <Name> (91)
Valaciclovir HCl

>  <Synonyms> (91)
N/A

>  <Target> (91)
Antifection

>  <Form> (91)
Hydrochloride

>  <CAS> (91)
124832-27-5 

>  <URL> (91)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$
YM201636.cdx
csChFnd80/03272413172D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C25H21N7O3

>  <MolWeight> (92)
467.47934

>  <Cat> (92)
S1219

>  <Name> (92)
YM201636

>  <Synonyms> (92)
N/A

>  <Target> (92)
PI3K 

>  <Form> (92)
Free Base

>  <CAS> (92)
371942-69-7

>  <URL> (92)
http://www.selleckchem.com/products/ym201636.html

$$$$
MK-2048.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C21H21ClFN5O4

>  <MolWeight> (93)
461.8739432

>  <Cat> (93)
S2765

>  <Name> (93)
MK-2048

>  <Synonyms> (93)
 N/A  

>  <Target> (93)
Integrase

>  <Form> (93)
Free Base

>  <CAS> (93)
869901-69-9

>  <URL> (93)
http://www.selleckchem.com/products/mk-2048.html

$$$$
CP-690550.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C16H20N6O

>  <MolWeight> (94)
312.3696

>  <Cat> (94)
S2789

>  <Name> (94)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (94)
Tasocitinib 

>  <Target> (94)
JAK

>  <Form> (94)
Free Base

>  <CAS> (94)
477600-75-2

>  <URL> (94)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Lonafarnib.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C27H31Br2ClN4O2

>  <MolWeight> (95)
638.82164

>  <Cat> (95)
S2797

>  <Name> (95)
Lonafarnib (SCH66336)

>  <Synonyms> (95)
N/A 

>  <Target> (95)
Transferase

>  <Form> (95)
Free Base

>  <CAS> (95)
193275-84-2

>  <URL> (95)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C38H54N6O11S

>  <MolWeight> (96)
802.93396

>  <Cat> (96)
S1457

>  <Name> (96)
Atazanavir sulfate

>  <Synonyms> (96)
BMS-232632-05, Reyataz 

>  <Target> (96)
HIV Protease

>  <Form> (96)
Sulfate

>  <CAS> (96)
229975-97-7

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

$$$$
Daunomycin HCL.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C27H30ClNO10

>  <MolWeight> (97)
563.9808

>  <Cat> (97)
S3035

>  <Name> (97)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (97)
N/A 

>  <Target> (97)
Telomerase

>  <Form> (97)
Hydrochloride

>  <CAS> (97)
23541-50-6

>  <URL> (97)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    6.0580    3.4951    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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  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
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C15H10O7

>  <MolWeight> (98)
302.2357

>  <Cat> (98)
S2391

>  <Name> (98)
Quercetin (Sophoretin)

>  <Synonyms> (98)
Meletin, Quercetine

>  <Target> (98)
PI3K, PKC, Src, Sirtuin

>  <Form> (98)
Free Base

>  <CAS> (98)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/03272413172D

 20 22  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  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 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    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
   10.8993    6.2903    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
  9 14  1  6  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
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C15H12O5

>  <MolWeight> (99)
272.25278

>  <Cat> (99)
S2394

>  <Name> (99)
Naringenin

>  <Synonyms> (99)
N/A

>  <Target> (99)
P450

>  <Form> (99)
Free Base

>  <CAS> (99)
480-41-1

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

$$$$
Palmatine hydrochloride.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  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
  8 11  1  0  0  0  0
 11 12  1  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
 13 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 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C21H22ClNO4

>  <MolWeight> (100)
387.85668

>  <Cat> (100)
S2397

>  <Name> (100)
Palmatine chloride

>  <Synonyms> (100)
Palmatine hydrochloride

>  <Target> (100)
Others

>  <Form> (100)
Chloride

>  <CAS> (100)
10605-02-4

>  <URL> (100)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/03272413172D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   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
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    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
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    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  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 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
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 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 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 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 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C33H34N6O6

>  <MolWeight> (101)
610.65966

>  <Cat> (101)
S2037

>  <Name> (101)
Candesartan cilexetil (Atacand)

>  <Synonyms> (101)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (101)
RAAS

>  <Form> (101)
Free Base

>  <CAS> (101)
145040-37-5

>  <URL> (101)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/03272413172D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (102)
102

>  <Formula> (102)
C34H50N2O11S

>  <MolWeight> (102)
694.8326

>  <Cat> (102)
S2130

>  <Name> (102)
Atropine sulfate monohydrate

>  <Synonyms> (102)
Tropine 

>  <Target> (102)
AChR

>  <Form> (102)
Sulfate monohydrate

>  <CAS> (102)
5908-99-6

>  <URL> (102)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C17H14Cl2F2N2O3

>  <MolWeight> (103)
403.2074664

>  <Cat> (103)
S2131

>  <Name> (103)
Roflumilast (Daxas)

>  <Synonyms> (103)
Daxas

>  <Target> (103)
PDE

>  <Form> (103)
Free Base

>  <CAS> (103)
162401-32-3

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

$$$$
Dexamethasone acetate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (104)
104

>  <Formula> (104)
C24H31FO6

>  <MolWeight> (104)
434.4977432

>  <Cat> (104)
S3124

>  <Name> (104)
Dexamethasone acetate

>  <Synonyms> (104)
N/A

>  <Target> (104)
IL Receptor,Autophagy

>  <Form> (104)
Free Base

>  <CAS> (104)
1177-87-3

>  <URL> (104)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (105)
105

>  <Formula> (105)
C20H24ClN

>  <MolWeight> (105)
313.86426

>  <Cat> (105)
S3183

>  <Name> (105)
Amitriptyline HCl 

>  <Synonyms> (105)
N/A 

>  <Target> (105)
5-HT Receptor

>  <Form> (105)
hydrochloride

>  <CAS> (105)
549-18-8

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

$$$$
LY2784544.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (106)
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>  <Formula> (106)
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N/A

>  <Target> (106)
JAK 

>  <Form> (106)
Free Base

>  <CAS> (106)
1229236-86-5

>  <URL> (106)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
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>  <Mol_ID> (107)
107

>  <Formula> (107)
C14H19BCl2N2O4

>  <MolWeight> (107)
361.02866

>  <Cat> (107)
S2180

>  <Name> (107)
Ixazomib (MLN2238)

>  <Synonyms> (107)
N/A

>  <Target> (107)
Proteasome 

>  <Form> (107)
Free Base

>  <CAS> (107)
1072833-77-2

>  <URL> (107)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
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csChFnd80/03272413172D

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>  <Mol_ID> (108)
108

>  <Formula> (108)
C48H74O14

>  <MolWeight> (108)
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>  <Cat> (108)
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>  <Name> (108)
Ivermectin

>  <Synonyms> (108)
Stromectol

>  <Target> (108)
Antifection

>  <Form> (108)
Free Base

>  <CAS> (108)
70288-86-7

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

$$$$
AZ 960.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (109)
109

>  <Formula> (109)
C18H16F2N6

>  <MolWeight> (109)
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>  <Name> (109)
AZ 960

>  <Synonyms> (109)
N/A

>  <Target> (109)
JAK

>  <Form> (109)
Free Base

>  <CAS> (109)
905586-69-8

>  <URL> (109)
http://www.selleckchem.com/products/AZ-960.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (110)
110

>  <Formula> (110)
C22H18O11

>  <MolWeight> (110)
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>  <Cat> (110)
S2250

>  <Name> (110)
(-)-Epigallocatechin gallate

>  <Synonyms> (110)
EGCG

>  <Target> (110)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (110)
Free Base

>  <CAS> (110)
989-51-5

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

$$$$
Andrographolide.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (111)
111

>  <Formula> (111)
C20H30O5

>  <MolWeight> (111)
350.4492

>  <Cat> (111)
S2261

>  <Name> (111)
Andrographolide

>  <Synonyms> (111)
N/A

>  <Target> (111)
NF-¦ÊB

>  <Form> (111)
Free Base

>  <CAS> (111)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (112)
112

>  <Formula> (112)
C15H10O5

>  <MolWeight> (112)
270.2369

>  <Cat> (112)
S2262

>  <Name> (112)
Apigenin

>  <Synonyms> (112)
N/A

>  <Target> (112)
P450

>  <Form> (112)
Free Base

>  <CAS> (112)
520-36-5

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

$$$$
Baicalein.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (113)
113

>  <Formula> (113)
C15H10O5

>  <MolWeight> (113)
270.2369

>  <Cat> (113)
S2268

>  <Name> (113)
Baicalein

>  <Synonyms> (113)
N/A

>  <Target> (113)
P450

>  <Form> (113)
Free Base

>  <CAS> (113)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/03272413172D

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   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   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
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    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
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
 12 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 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C21H18O11

>  <MolWeight> (114)
446.36102

>  <Cat> (114)
S2269

>  <Name> (114)
Baicalin

>  <Synonyms> (114)
N/A

>  <Target> (114)
GABA Receptor

>  <Form> (114)
Free Base

>  <CAS> (114)
21967-41-9

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

$$$$

csChFnd80/03272413172D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    8.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2741    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    7.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433   10.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    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
  1  4  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 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
  6 19  1  1  0  0  0
  8 20  1  1  0  0  0
  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  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 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C38H72N2O12

>  <MolWeight> (115)
748.98448

>  <Cat> (115)
s1835

>  <Name> (115)
Azithromycin

>  <Synonyms> (115)
CP-62993, XZ-450

>  <Target> (115)
autophagy

>  <Form> (115)
Free Base

>  <CAS> (115)
83905-01-5

>  <URL> (115)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bengenin.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    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
  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
  9 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 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C14H16O9

>  <MolWeight> (116)
328.27144

>  <Cat> (116)
S2270

>  <Name> (116)
Bergenin (Cuscutin)

>  <Synonyms> (116)
Cuscutin

>  <Target> (116)
Others

>  <Form> (116)
Free Base

>  <CAS> (116)
477-90-7

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   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
    2.4207    0.6976    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
    5.6214    0.0802    0.0000 Cl  0  5  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
  8 11  1  0  0  0  0
 11 12  1  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
 13 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 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C20H18ClNO4

>  <MolWeight> (117)
371.81422

>  <Cat> (117)
S2271

>  <Name> (117)
Berberine chloride

>  <Synonyms> (117)
N/A

>  <Target> (117)
Antifection

>  <Form> (117)
chloride

>  <CAS> (117)
633-65-8

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

$$$$
Chlorogenic acid.cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   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
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 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  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
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C16H18O9

>  <MolWeight> (118)
354.30872

>  <Cat> (118)
S2280

>  <Name> (118)
Chlorogenic acid

>  <Synonyms> (118)
N/A

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
327-97-9

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

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 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
  2 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
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C20H25ClN2O5

>  <MolWeight> (119)
408.8759

>  <Cat> (119)
S1905

>  <Name> (119)
Amlodipine (Norvasc)

>  <Synonyms> (119)
Istin, Norvasc, Caduet

>  <Target> (119)
Calcium Channel

>  <Form> (119)
Free Base

>  <CAS> (119)
88150-42-9

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

$$$$
Cyclosporin A.cdx
csChFnd80/03272413172D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    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
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 10 40  1  0  0  0  0
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M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C62H111N11O12

>  <MolWeight> (120)
1202.61124

>  <Cat> (120)
S2286

>  <Name> (120)
Cyclosporin A

>  <Synonyms> (120)
Cyclosporine A

>  <Target> (120)
phosphatase

>  <Form> (120)
Free Base

>  <CAS> (120)
59865-13-3

>  <URL> (120)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2793    5.5951    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
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  3  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  4  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  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C15H24O5

>  <MolWeight> (121)
284.34806

>  <Cat> (121)
S2290

>  <Name> (121)
Dihydroartemisinin (DHA)

>  <Synonyms> (121)
N/A 

>  <Target> (121)
Others

>  <Form> (121)
Free Base

>  <CAS> (121)
71939-50-9

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

$$$$
Emodin.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    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
    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  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   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
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    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
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 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  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C15H10O5

>  <MolWeight> (122)
270.2369

>  <Cat> (122)
S2295

>  <Name> (122)
Emodin

>  <Synonyms> (122)
N/A

>  <Target> (122)
Dehydrogenase

>  <Form> (122)
Free Base

>  <CAS> (122)
518-82-1

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

$$$$
Fumalic acid.cdx
csChFnd80/03272413172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C10H10O4

>  <MolWeight> (123)
194.184

>  <Cat> (123)
S2300

>  <Name> (123)
Fumalic acid (Ferulic acid)

>  <Synonyms> (123)
Ferulic acid

>  <Target> (123)
Others

>  <Form> (123)
Free Base

>  <CAS> (123)
1135-24-6

>  <URL> (123)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03272413172D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    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
  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
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 12 13  2  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
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
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 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
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 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C42H62O16

>  <MolWeight> (124)
822.93208

>  <Cat> (124)
S2302

>  <Name> (124)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (124)
N/A

>  <Target> (124)
Others

>  <Form> (124)
Free Base

>  <CAS> (124)
1405-86-3

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

$$$$
Gramine.cdx
csChFnd80/03272413172D

 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
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C11H14N2

>  <MolWeight> (125)
174.24226

>  <Cat> (125)
S2304

>  <Name> (125)
Gramine

>  <Synonyms> (125)
N/A

>  <Target> (125)
Others

>  <Form> (125)
Free Base

>  <CAS> (125)
87-52-5

>  <URL> (125)
http://www.selleckchem.com/products/Gramine.html

$$$$
Honokiol.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C18H18O2

>  <MolWeight> (126)
266.33432

>  <Cat> (126)
S2310

>  <Name> (126)
Honokiol

>  <Synonyms> (126)
N/A

>  <Target> (126)
Akt, MEK

>  <Form> (126)
Free Base

>  <CAS> (126)
35354-74-6

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

$$$$
Kaempferol.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C15H10O6

>  <MolWeight> (127)
286.2363

>  <Cat> (127)
S2314

>  <Name> (127)
Kaempferol

>  <Synonyms> (127)
N/A

>  <Target> (127)
Estrogen/progestogen Receptor modulator

>  <Form> (127)
Free Base

>  <CAS> (127)
520-18-3

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

$$$$
Limonin.cdx
csChFnd80/03272413172D

 37 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (128)
128

>  <Formula> (128)
C26H30O8

>  <MolWeight> (128)
470.5116

>  <Cat> (128)
S2319

>  <Name> (128)
Limonin

>  <Synonyms> (128)
N/A

>  <Target> (128)
Others

>  <Form> (128)
Free Base

>  <CAS> (128)
1180-71-8

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

$$$$
Luteolin.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C15H10O6

>  <MolWeight> (129)
286.2363

>  <Cat> (129)
S2320

>  <Name> (129)
Luteolin

>  <Synonyms> (129)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (129)
PDE

>  <Form> (129)
Free Base

>  <CAS> (129)
491-70-3 

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

$$$$
Myricetin.cdx
csChFnd80/03272413172D

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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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  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  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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C15H10O8

>  <MolWeight> (130)
318.2351

>  <Cat> (130)
S2326

>  <Name> (130)
Myricetin (Cannabiscetin)

>  <Synonyms> (130)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (130)
NULL

>  <Form> (130)
Free Base

>  <CAS> (130)
529-44-2

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

$$$$
Oleanolic Acid.cdx
csChFnd80/03272413172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  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  2  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 18  1  0  0  0  0
 18 12  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  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C30H48O3

>  <MolWeight> (131)
456.70032

>  <Cat> (131)
S2334

>  <Name> (131)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (131)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (131)
Antifection

>  <Form> (131)
Free Base

>  <CAS> (131)
508-02-1

>  <URL> (131)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Osthole.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    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  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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 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
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C15H16O3

>  <MolWeight> (132)
244.28574

>  <Cat> (132)
S2337

>  <Name> (132)
Osthole (Osthol)

>  <Synonyms> (132)
Osthol, Ostole, Ostol

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
484-12-8

>  <URL> (132)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  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
    4.8497    1.4000    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
    3.6373    3.5000    0.0000 C   0  0  2  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    5.6000    0.0000 N   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    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
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    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> (133)
133

>  <Formula> (133)
C15H24N2O2

>  <MolWeight> (133)
264.36326

>  <Cat> (133)
S2338

>  <Name> (133)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (133)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (133)
Others

>  <Form> (133)
Free Base

>  <CAS> (133)
16837-52-8 

>  <URL> (133)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    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
    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
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    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  2  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  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  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
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C15H14O9

>  <MolWeight> (134)
338.26626

>  <Cat> (134)
S2347

>  <Name> (134)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (134)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (134)
Others

>  <Form> (134)
Dihydrate

>  <CAS> (134)
6151-25-3

>  <URL> (134)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/03272413172D

 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
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 10  5  1  0  0  0  0
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 23 24  1  0  0  0  0
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  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
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 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
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 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C27H30O16

>  <MolWeight> (135)
610.5175

>  <Cat> (135)
S2350

>  <Name> (135)
Rutin (Rutoside)

>  <Synonyms> (135)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (135)
NULL

>  <Form> (135)
Free Base

>  <CAS> (135)
153-18-4

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

$$$$
Dihydromyricetin.cdx
csChFnd80/03272413172D

 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
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    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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C15H12O8

>  <MolWeight> (136)
320.25098

>  <Cat> (136)
S2399

>  <Name> (136)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (136)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <CAS> (136)
27200-12-0

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/03272413172D

 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
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   12.0991    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
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  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> (137)
137

>  <Formula> (137)
C15H12O4

>  <MolWeight> (137)
256.25338

>  <Cat> (137)
S2404

>  <Name> (137)
Isoliquiritigenin

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/03272413172D

 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
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    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
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    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
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 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> (138)
138

>  <Formula> (138)
C15H22N2O

>  <MolWeight> (138)
246.34798

>  <Cat> (138)
S2405

>  <Name> (138)
Sophocarpine

>  <Synonyms> (138)
N/A

>  <Target> (138)
Others

>  <Form> (138)
Free Base

>  <CAS> (138)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C15H10O4

>  <MolWeight> (139)
254.2375

>  <Cat> (139)
S2406

>  <Name> (139)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (139)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (139)
EGFR, mTOR

>  <Form> (139)
Free Base

>  <CAS> (139)
481-74-3

>  <URL> (139)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Amantadine HCl.cdx
csChFnd80/03272413172D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C10H18ClN

>  <MolWeight> (140)
187.70962

>  <Cat> (140)
S2451

>  <Name> (140)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (140)
Symmetrel

>  <Target> (140)
Dopamine Receptor

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
665-66-7

>  <URL> (140)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Famciclovir.cdx
csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C14H19N5O4

>  <MolWeight> (141)
321.33176

>  <Cat> (141)
S2467

>  <Name> (141)
Famciclovir (Famvir)

>  <Synonyms> (141)
Famvir

>  <Target> (141)
Antifection

>  <Form> (141)
Free Base

>  <CAS> (141)
104227-87-4

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

$$$$
Imatinib.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    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
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 14  7  1  0  0  0  0
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 19  9  1  0  0  0  0
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 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C29H31N7O

>  <MolWeight> (142)
493.60274

>  <Cat> (142)
S2475

>  <Name> (142)
Imatinib (STI571) 

>  <Synonyms> (142)
STI571, Glivec

>  <Form> (142)
Free Base

>  <CAS> (142)
152459-95-5

>  <URL> (142)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$

csChFnd80/03272413172D

 34 34  0  0  0  0  0  0  0  0999 V2000
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    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C22H30Cl2N4O6

>  <MolWeight> (143)
517.4028

>  <Cat> (143)
S2485

>  <Name> (143)
Mitoxantrone 2HCl

>  <Synonyms> (143)
NSC-301739

>  <Target> (143)
Topoisomerase

>  <Form> (143)
Dihydrochloride

>  <CAS> (143)
70476-82-3

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

$$$$
Moroxydine HCl.cdx
csChFnd80/03272413172D

 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
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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
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  6  1  1  0  0  0  0
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  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> (144)
144

>  <Formula> (144)
C6H14ClN5O

>  <MolWeight> (144)
207.66126

>  <Cat> (144)
S2486

>  <Name> (144)
Moroxydine HCl

>  <Synonyms> (144)
N/A

>  <Target> (144)
Antifection

>  <Form> (144)
Hydrochloride

>  <CAS> (144)
3160-91-6

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

$$$$
Mycophenolic acid.cdx
csChFnd80/03272413172D

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    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> (145)
145

>  <Formula> (145)
C17H20O6

>  <MolWeight> (145)
320.3371

>  <Cat> (145)
S2487

>  <Name> (145)
Mycophenolic acid

>  <Synonyms> (145)
Mycophenolate, RS-61443

>  <Target> (145)
Dehydrogenase

>  <Form> (145)
Free Base

>  <CAS> (145)
24280-93-1

>  <URL> (145)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/03272413172D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  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    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    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
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  9  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  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C31H35N2NaO11

>  <MolWeight> (146)
634.60617

>  <Cat> (146)
S2492

>  <Name> (146)
Novobiocin sodium (Albamycin)

>  <Synonyms> (146)
Albamycin, Cathomycin

>  <Target> (146)
Topoisomerase

>  <Form> (146)
Sodium Salt

>  <CAS> (146)
1476-53-5

>  <URL> (146)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/03272413172D

 29 29  0  0  0  0  0  0  0  0999 V2000
    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
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   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
    6.0538    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    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
  3  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  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C20H29ClN2O4

>  <MolWeight> (147)
396.90826

>  <Cat> (147)
S2502

>  <Name> (147)
Quinine hydrochloride dihydrate

>  <Synonyms> (147)
N/A

>  <Target> (147)
Potassium Channel

>  <Form> (147)
Hydrochloride dihydrate

>  <CAS> (147)
6119-47-7 

>  <URL> (147)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Ribavirin.cdx
csChFnd80/03272413172D

 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> (148)
148

>  <Formula> (148)
C8H12N4O5

>  <MolWeight> (148)
244.20468

>  <Cat> (148)
S2504

>  <Name> (148)
Ribavirin (Copegus)

>  <Synonyms> (148)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (148)
Antifection

>  <Form> (148)
Free Base

>  <CAS> (148)
36791-04-5

>  <URL> (148)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Sulfadoxine.cdx
csChFnd80/03272413172D

 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> (149)
149

>  <Formula> (149)
C12H14N4O4S

>  <MolWeight> (149)
310.32896

>  <Cat> (149)
S2511

>  <Name> (149)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (149)
Sulphadoxine

>  <Target> (149)
Antifection

>  <Form> (149)
Free Base

>  <CAS> (149)
2447-57-6

>  <URL> (149)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Phenytoin sodium.cdx
csChFnd80/03272413172D

 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> (150)
150

>  <Formula> (150)
C15H11N2NaO2

>  <MolWeight> (150)
274.24981

>  <Cat> (150)
S2524

>  <Name> (150)
Phenytoin sodium (Dilantin)

>  <Synonyms> (150)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (150)
Sodium Channel

>  <Form> (150)
Sodium Salt

>  <CAS> (150)
630-93-3

>  <URL> (150)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/03272413172D

 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> (151)
151

>  <Formula> (151)
C15H12N2O2

>  <MolWeight> (151)
252.26798

>  <Cat> (151)
S2525

>  <Name> (151)
Phenytoin (Lepitoin)

>  <Synonyms> (151)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (151)
Sodium Channel

>  <Form> (151)
Free Base

>  <CAS> (151)
57-41-0

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

$$$$
fty720.cdx
csChFnd80/03272413172D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  1 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
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C19H34ClNO2

>  <MolWeight> (152)
343.93176

>  <Cat> (152)
S5002

>  <Name> (152)
Fingolimod (FTY720) HCl

>  <Synonyms> (152)
Gilenia 

>  <Target> (152)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (152)
Hydrochloride

>  <URL> (152)
http://www.selleckchem.com/products/FTY720.html

$$$$
CP-690550 citrate.cdx
csChFnd80/03272413172D

 36 37  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 N   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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    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
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    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  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  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 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C22H28N6O8

>  <MolWeight> (153)
504.49312

>  <Cat> (153)
S5001

>  <Name> (153)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (153)
N/A 

>  <Target> (153)
JAK

>  <Form> (153)
Citrate

>  <CAS> (153)
540737-29-9

>  <URL> (153)
http://www.selleckchem.com/products/CP-690550.html

$$$$
R7935788.cdx
csChFnd80/03272413172D

 40 43  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  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   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
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (154)
Syk

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Free Base

>  <CAS> (154)
901119-35-5

>  <URL> (154)
http://www.selleckchem.com/products/R7935788-Fostamatinib.html

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csChFnd80/03272413172D

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155

>  <Formula> (155)
C22H22N4O4

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406.43448

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S2632

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BMS-806 (BMS 378806)

>  <Synonyms> (155)
N/A 

>  <Target> (155)
gp120/CD4

>  <Form> (155)
Free Base

>  <CAS> (155)
357263-13-9 

>  <URL> (155)
http://www.selleckchem.com/products/bms806.html

$$$$
GSK1349572.cdx
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>  <Mol_ID> (156)
156

>  <Formula> (156)
C20H19F2N3O5

>  <MolWeight> (156)
419.3787664

>  <Cat> (156)
S2667

>  <Name> (156)
Dolutegravir (GSK1349572)

>  <Synonyms> (156)
S/GSK1349572

>  <Target> (156)
Integrase

>  <Form> (156)
Free Base

>  <CAS> (156)
1051375-16-6

>  <URL> (156)
http://www.selleckchem.com/products/s-gsk1349572.html

$$$$
Curcumin.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (157)
157

>  <Formula> (157)
C21H20O6

>  <MolWeight> (157)
368.3799

>  <Cat> (157)
S1848

>  <Name> (157)
Curcumin

>  <Synonyms> (157)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (157)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (157)
Free Base

>  <CAS> (157)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (158)
158

>  <Formula> (158)
C6H8O4

>  <MolWeight> (158)
144.12532

>  <Cat> (158)
S2586

>  <Name> (158)
Dimethyl Fumarate

>  <Synonyms> (158)
N/A

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <CAS> (158)
624-49-7

>  <URL> (158)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (159)
159

>  <Formula> (159)
C26H23FIN5O4

>  <MolWeight> (159)
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>  <Cat> (159)
S2673

>  <Name> (159)
GSK1120212 (Trametinib)

>  <Synonyms> (159)
GSK212 

>  <Target> (159)
MEK 

>  <Form> (159)
Free Base

>  <CAS> (159)
871700-17-3

>  <URL> (159)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
Geldanamycin.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C29H40N2O9

>  <MolWeight> (160)
560.6359

>  <Cat> (160)
S2713

>  <Name> (160)
Geldanamycin

>  <Synonyms> (160)
N/A

>  <Target> (160)
HSP

>  <Form> (160)
Free Base

>  <CAS> (160)
30562-34-6

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C21H21Cl2NO5

>  <MolWeight> (161)
438.30114

>  <Cat> (161)
S2679

>  <Name> (161)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (161)
N/A

>  <Target> (161)
CDK

>  <Form> (161)
Hydrochloride

>  <CAS> (161)
131740-09-5

>  <URL> (161)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
SB415286.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (162)
162

>  <Formula> (162)
C16H10ClN3O5

>  <MolWeight> (162)
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>  <Cat> (162)
S2729

>  <Name> (162)
SB 415286

>  <Synonyms> (162)
N/A

>  <Target> (162)
GSK-3

>  <Form> (162)
Free Base

>  <CAS> (162)
264218-23-7

>  <URL> (162)
http://www.selleckchem.com/products/sb-415286.html

$$$$
SCH727965.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (163)
163

>  <Formula> (163)
C21H28N6O2

>  <MolWeight> (163)
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>  <Cat> (163)
S2768

>  <Name> (163)
Dinaciclib (SCH727965)

>  <Synonyms> (163)
N/A 

>  <Target> (163)
CDK

>  <Form> (163)
Free Base

>  <CAS> (163)
779353-01-4

>  <URL> (163)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
AG-1478.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (164)
164

>  <Formula> (164)
C16H14ClN3O2

>  <MolWeight> (164)
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>  <Cat> (164)
S2728

>  <Name> (164)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (164)
Tyrphostin AG-1478

>  <Target> (164)
EGFR

>  <Form> (164)
Free Base

>  <CAS> (164)
153436-53-4

>  <URL> (164)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Fluticasone propionate.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (165)
165

>  <Formula> (165)
C25H31F3O5S

>  <MolWeight> (165)
500.5708496

>  <Cat> (165)
S1992

>  <Name> (165)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (165)
N/A 

>  <Target> (165)
Glucocorticoid Receptor

>  <Form> (165)
Free Base

>  <CAS> (165)
80474-14-2

>  <URL> (165)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Ganciclovir.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (166)
166

>  <Formula> (166)
C9H13N5O4

>  <MolWeight> (166)
255.23062

>  <Cat> (166)
S1878

>  <Name> (166)
Ganciclovir

>  <Synonyms> (166)
Cytovene

>  <Target> (166)
Antifection

>  <Form> (166)
Free Base

>  <CAS> (166)
82410-32-0

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

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/03272413172D

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   10.5822    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6158    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
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  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
  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  2  0  0  0  0
 12 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 13  1  0  0  0  0
 10 19  2  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  1  0  0  0
 12 22  1  1  0  0  0
  7 23  1  1  0  0  0
 15 24  1  1  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 15 32  1  6  0  0  0
  7 33  1  6  0  0  0
  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C22H25ClN2O8

>  <MolWeight> (167)
480.8955

>  <Cat> (167)
S2574

>  <Name> (167)
Tetracycline hydrochloride

>  <Synonyms> (167)
N/A

>  <Target> (167)
Antifection

>  <Form> (167)
Hydrochloride

>  <CAS> (167)
64-75-5

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

$$$$
Zidovudine.cdx
csChFnd80/03272413172D

 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
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   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  2  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
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  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 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C10H13N5O4

>  <MolWeight> (168)
267.24132

>  <Cat> (168)
S2579

>  <Name> (168)
Zidovudine (Retrovir)

>  <Synonyms> (168)
azidothymidine

>  <Target> (168)
Reverse Transcriptase

>  <Form> (168)
Free Base

>  <CAS> (168)
30516-87-1

>  <URL> (168)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Geniposide.cdx
csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4164    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    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
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
  2 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 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 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C17H24O10

>  <MolWeight> (169)
388.36646

>  <Cat> (169)
S2411

>  <Name> (169)
Geniposide

>  <Synonyms> (169)
N/A

>  <Target> (169)
Others

>  <Form> (169)
Free Base

>  <CAS> (169)
24512-63-8

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

$$$$
Memantine HCl.cdx
csChFnd80/03272413172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C12H22ClN

>  <MolWeight> (170)
215.76278

>  <Cat> (170)
S2043

>  <Name> (170)
Memantine hydrochloride (Namenda)

>  <Synonyms> (170)
N/A 

>  <Target> (170)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (170)
Hydrochloride

>  <CAS> (170)
41100-52-1

>  <URL> (170)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Entecavir hydrate.cdx
csChFnd80/03272413172D

 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
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    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
  6  7  2  0  0  0  0
  4  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
  2 11  1  0  0  0  0
  8 12  1  6  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
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C12H17N5O4

>  <MolWeight> (171)
295.29448

>  <Cat> (171)
S1252

>  <Name> (171)
Entecavir hydrate

>  <Synonyms> (171)
Baraclude 

>  <Target> (171)
Reverse Transcriptase

>  <Form> (171)
Hydrate

>  <CAS> (171)
209216-23-9

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

$$$$
Sodium salicylate.cdx
csChFnd80/03272413172D

 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
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  2  7  2  0  0  0  0
  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> (172)
172

>  <Formula> (172)
C7H6NaO3

>  <MolWeight> (172)
161.11051

>  <Cat> (172)
S3137

>  <Name> (172)
Sodium salicylate

>  <Synonyms> (172)
N/A 

>  <Target> (172)
NF-¦ÊB

>  <Form> (172)
sodium salt

>  <CAS> (172)
54-21-7

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

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/03272413172D

 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
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C21H26Cl2F3N3S

>  <MolWeight> (173)
480.4174496

>  <Cat> (173)
S3201

>  <Name> (173)
Trifluoperazine 2HCl

>  <Synonyms> (173)
 N/A 

>  <Target> (173)
Dopamine Receptor

>  <Form> (173)
Dihydrochlorid

>  <CAS> (173)
440-17-5

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

$$$$
Tideglusib.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C19H14N2O2S

>  <MolWeight> (174)
334.39166

>  <Cat> (174)
S2823

>  <Name> (174)
Tideglusib

>  <Synonyms> (174)
N/A 

>  <Target> (174)
GSK-3

>  <Form> (174)
Free Base

>  <CAS> (174)
865854-05-3 

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

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C40H57N5O7

>  <MolWeight> (175)
719.90988

>  <Cat> (175)
S2853

>  <Name> (175)
Carfilzomib (PR-171)

>  <Synonyms> (175)
N/A 

>  <Target> (175)
Proteasome

>  <Form> (175)
Free Base

>  <CAS> (175)
868540-17-4

>  <URL> (175)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C9H12ClN3O4

>  <MolWeight> (176)
261.66228

>  <Cat> (176)
S1973

>  <Name> (176)
Cyclocytidine HCl

>  <Synonyms> (176)
N/A 

>  <Target> (176)
DNA/RNA Synthesis

>  <Form> (176)
Hydrochloride

>  <CAS> (176)
10212-25-6

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

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/03272413172D

 36 35  0  0  0  0  0  0  0  0999 V2000
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   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
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 13 14  1  0  0  0  0
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 29 30  2  0  0  0  0
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 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> (177)
177

>  <Formula> (177)
C22H32Cl4N10

>  <MolWeight> (177)
578.36848

>  <Cat> (177)
S3067

>  <Name> (177)
Chlorhexidine HCl

>  <Synonyms> (177)
N/A

>  <Target> (177)
Antifection

>  <Form> (177)
Dihydrochlorid

>  <CAS> (177)
3697-42-5

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

$$$$
Foscarnet Sodium.cdx
csChFnd80/03272413172D

 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
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    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> (178)
178

>  <Formula> (178)
CNa3O5P

>  <MolWeight> (178)
191.950771

>  <Cat> (178)
S3076

>  <Name> (178)
Foscarnet Sodium

>  <Synonyms> (178)
N/A

>  <Target> (178)
Reverse Transcriptase

>  <Form> (178)
Sodium

>  <CAS> (178)
63585-09-1
63585-09-1

>  <URL> (178)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/03272413172D

 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
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 11 16  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C22H19ClO3

>  <MolWeight> (179)
366.83746

>  <Cat> (179)
S3079

>  <Name> (179)
Atovaquone (Atavaquone)

>  <Synonyms> (179)
N/A

>  <Target> (179)
Antifection

>  <Form> (179)
Free Base

>  <CAS> (179)
95233-18-4

>  <URL> (179)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/03272413172D

 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
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0  0  0  0
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 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
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 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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 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
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 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C20H15BrN6O

>  <MolWeight> (180)
435.2767

>  <Cat> (180)
S3080

>  <Name> (180)
Etravirine (TMC125)

>  <Synonyms> (180)
N/A

>  <Target> (180)
Reverse Transcriptase

>  <Form> (180)
Free Base

>  <CAS> (180)
269055-15-4

>  <URL> (180)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
Camostat mesilate.cdx
csChFnd80/03272413172D

 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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    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C21H26N4O8S

>  <MolWeight> (181)
494.51814

>  <Cat> (181)
S2874

>  <Name> (181)
Camostat Mesilate (FOY-305)

>  <Synonyms> (181)
N/A

>  <Target> (181)
HCV Protease

>  <Form> (181)
Mesilate

>  <CAS> (181)
59721-29-8

>  <URL> (181)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Guanosine.cdx
csChFnd80/03272413172D

 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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    4.9158    7.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C10H13N5O5

>  <MolWeight> (182)
283.24072

>  <Cat> (182)
S2439

>  <Name> (182)
Guanosine

>  <Synonyms> (182)
N/A

>  <Target> (182)
Others

>  <Form> (182)
Free base

>  <CAS> (182)
118-00-3

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

$$$$
Betulinic acid.cdx
csChFnd80/03272413172D

 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
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
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  8 15  1  0  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
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 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> (183)
183

>  <Formula> (183)
C30H48O3

>  <MolWeight> (183)
456.70032

>  <Cat> (183)
S3603

>  <Name> (183)
Betulinic acid

>  <Target> (183)
N/A

>  <Form> (183)
Free Base

>  <CAS> (183)
472-15-1

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

$$$$
Tyrphostin AG 17.cdx
csChFnd80/03272413172D

 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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    4.8344    1.4000    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
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  2  5  2  0  0  0  0
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  7 10  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  3  0  0  0  0
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  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C18H22N2O

>  <MolWeight> (184)
282.38008

>  <Cat> (184)
S2895

>  <Name> (184)
Tyrphostin 9 (SF 6847)

>  <Synonyms> (184)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (184)
EGFR

>  <Form> (184)
Free Base

>  <CAS> (184)
10537-47-0

>  <URL> (184)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
Dapivirine.cdx
csChFnd80/03272413172D

 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
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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  5  4  1  0  0  0  0
 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
 24  6  1  0  0  0  0
 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
  8 10  3  0  0  0  0
 18  9  2  0  0  0  0
 10 16  1  0  0  0  0
 17 11  1  0  0  0  0
 12 15  1  0  0  0  0
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 25 15  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C20H19N5

>  <MolWeight> (185)
329.39836

>  <Cat> (185)
S2914

>  <Name> (185)
Dapivirine (TMC120)

>  <Synonyms> (185)
N/A

>  <Target> (185)
Reverse Transcriptase

>  <Form> (185)
Free Base

>  <CAS> (185)
244767-67-7

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

$$$$
Salubrinal.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C21H17Cl3N4OS

>  <MolWeight> (186)
479.80988

>  <Cat> (186)
S2923

>  <Name> (186)
Salubrinal

>  <Synonyms> (186)
N/A

>  <Target> (186)
PERK

>  <Form> (186)
Free Base

>  <CAS> (186)
137975-06-5

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

$$$$
TDZD-8.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C10H10N2O2S

>  <MolWeight> (187)
222.2636

>  <Cat> (187)
S2926

>  <Name> (187)
TDZD-8

>  <Synonyms> (187)
N/A

>  <Target> (187)
GSK-3

>  <Form> (187)
Free Base

>  <CAS> (187)
327036-89-5 

>  <URL> (187)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C14H12O3S

>  <MolWeight> (188)
260.30828

>  <Cat> (188)
S1761

>  <Name> (188)
Suprofen (Profenal)

>  <Synonyms> (188)
Profenal, Topalgic, Suprol

>  <Target> (188)
COX

>  <Form> (188)
Free Base

>  <CAS> (188)
40828-46-4

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

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C43H75NO16

>  <MolWeight> (189)
862.0527

>  <Cat> (189)
S4060

>  <Name> (189)
Erythromycin Ethylsuccinate

>  <Synonyms> (189)
N/A

>  <Target> (189)
Antifection

>  <Form> (189)
Free Base

>  <CAS> (189)
1264-62-6

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

$$$$
Rimantadine.cdx
csChFnd80/03272413172D

 13 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C12H21N

>  <MolWeight> (190)
179.30184

>  <Cat> (190)
S1964

>  <Name> (190)
Rimantadine (Flumadine)

>  <Synonyms> (190)
N/A

>  <Target> (190)
Antifection

>  <Form> (190)
Free Base

>  <CAS> (190)
13392-28-4

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

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/03272413172D

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    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
  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
  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C14H21Br2ClN2

>  <MolWeight> (191)
412.59094

>  <Cat> (191)
S2060

>  <Name> (191)
Bromhexine HCl

>  <Synonyms> (191)
N/A

>  <Target> (191)
Others

>  <Form> (191)
HCl

>  <CAS> (191)
611-75-6

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

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
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 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C24H36O5

>  <MolWeight> (192)
404.53964

>  <Cat> (192)
S2061

>  <Name> (192)
Lovastatin (Mevacor)

>  <Synonyms> (192)
N/A

>  <Target> (192)
HMG-CoA Reductase

>  <Form> (192)
Free Base

>  <CAS> (192)
75330-75-5

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

$$$$
Mecarbinate.cdx
csChFnd80/03272413172D

 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
    1.2082    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 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
M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C13H15NO3

>  <MolWeight> (193)
233.2631

>  <Cat> (193)
S2074

>  <Name> (193)
Mecarbinate

>  <Synonyms> (193)
N/A

>  <Target> (193)
Others

>  <Form> (193)
Free Base

>  <CAS> (193)
15574-49-9

>  <URL> (193)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/03272413172D

 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
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  5  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C27H35ClN2O7

>  <MolWeight> (194)
535.029

>  <Cat> (194)
S2079

>  <Name> (194)
Moexipril HCl

>  <Synonyms> (194)
N/A

>  <Target> (194)
RAAS

>  <Form> (194)
Hydrochloride

>  <CAS> (194)
82586-52-5

>  <URL> (194)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
LORELCO (probucol).cdx
csChFnd80/03272413172D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C31H48O2S2

>  <MolWeight> (195)
516.84162

>  <Cat> (195)
S2119

>  <Name> (195)
Probucol

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <CAS> (195)
23288-49-5

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

$$$$
Arbidol hydrochloride.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C22H26BrClN2O3S

>  <MolWeight> (196)
513.87544

>  <Cat> (196)
S2120

>  <Name> (196)
Arbidol HCl

>  <Synonyms> (196)
N/A

>  <Target> (196)
Antifection

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
131707-23-8

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

$$$$
Clevudine.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C10H13FN2O5

>  <MolWeight> (197)
260.2190232

>  <Cat> (197)
S3001

>  <Name> (197)
Clevudine (Levovir)

>  <Synonyms> (197)
N/A

>  <Target> (197)
Others

>  <Form> (197)
Free Base

>  <CAS> (197)
163252-36-6

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

$$$$
aspirin.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C9H8O4

>  <MolWeight> (198)
180.15742

>  <Cat> (198)
S3017

>  <Name> (198)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (198)
N/A

>  <Target> (198)
COX

>  <Form> (198)
Free Base

>  <CAS> (198)
50-78-2

>  <URL> (198)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/03272413172D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C25H35N3O6S

>  <MolWeight> (199)
505.6269

>  <Cat> (199)
S1639

>  <Name> (199)
Amprenavir (Agenerase)

>  <Synonyms> (199)
Agenerase

>  <Target> (199)
HIV Protease

>  <Form> (199)
Free Base

>  <CAS> (199)
161814-49-9

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C29H43N3O8S

>  <MolWeight> (200)
593.73202

>  <Cat> (200)
S1620

>  <Name> (200)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (200)
Prezista, TMC114

>  <Target> (200)
HIV Protease

>  <Form> (200)
Ethanolate

>  <CAS> (200)
635728-49-3

>  <URL> (200)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
GNF-2.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C18H13F3N4O2

>  <MolWeight> (201)
374.3166296

>  <Cat> (201)
S2899

>  <Name> (201)
GNF-2

>  <Synonyms> (201)
N/A

>  <Target> (201)
Bcr-Abl

>  <Form> (201)
Free Base

>  <CAS> (201)
778270-11-4

>  <URL> (201)
http://www.selleckchem.com/products/gnf-2.html

$$$$
N6-methyladenosine.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C11H15N5O4

>  <MolWeight> (202)
281.2679

>  <Cat> (202)
S3190

>  <Name> (202)
N6-methyladenosine (m6A)

>  <Synonyms> (202)
NSC-29409

>  <Target> (202)
Others

>  <Form> (202)
Free Base

>  <CAS> (202)
1867-73-8

>  <URL> (202)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03272413172D

 54 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C40H53N7O5S2

>  <MolWeight> (203)
776.02272

>  <Cat> (203)
S2900

>  <Name> (203)
Cobicistat (GS-9350)

>  <Synonyms> (203)
N/A

>  <Target> (203)
P450 (e.g. CYP17)

>  <Form> (203)
Free Base

>  <CAS> (203)
1004316-88-4

>  <URL> (203)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/03272413172D

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    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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
  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
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C13H19NO4S

>  <MolWeight> (204)
285.35926

>  <Cat> (204)
S4022

>  <Name> (204)
Probenecid (Benemid) 

>  <Synonyms> (204)
Probalan

>  <Target> (204)
TRPV

>  <Form> (204)
Free Base

>  <CAS> (204)
57-66-9

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

$$$$
sennoside A.cdx
csChFnd80/03272413172D

 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
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    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  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
  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
  5 12  2  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  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 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> (205)
205

>  <Formula> (205)
C42H38O20

>  <MolWeight> (205)
862.73912

>  <Cat> (205)
S4033

>  <Name> (205)
Sennoside A

>  <Synonyms> (205)
N/A

>  <Target> (205)
Others

>  <Form> (205)
Free Base

>  <CAS> (205)
81-27-6

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

$$$$
sertraline hydrochloride.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  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  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C17H18Cl3N

>  <MolWeight> (206)
342.69052

>  <Cat> (206)
S4053

>  <Name> (206)
Sertraline HCl

>  <Synonyms> (206)
N/A

>  <Target> (206)
5-HT Receptor

>  <Form> (206)
HCl

>  <CAS> (206)
79559-97-0

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

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/03272413172D

 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
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 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> (207)
207

>  <Formula> (207)
C14H25ClN6O5

>  <MolWeight> (207)
392.8385

>  <Cat> (207)
S4050

>  <Name> (207)
Valganciclovir Hydrochloride

>  <Synonyms> (207)
N/A

>  <Target> (207)
Antifection

>  <Form> (207)
Hydrochloride

>  <CAS> (207)
175865-59-5

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

$$$$
Azithromycin dihydrate.cdx
csChFnd80/03272413172D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  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  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  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 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 41  1  1  0  0  0
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 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C38H76N2O14

>  <MolWeight> (208)
785.01504

>  <Cat> (208)
S4147

>  <Name> (208)
Azithromycin Dihydrate

>  <Synonyms> (208)
N/A

>  <Target> (208)
Antifection

>  <Form> (208)
Free Base

>  <CAS> (208)
117772-70-0

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

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/03272413172D

 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
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  7  1  0  0  0  0
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  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
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 15 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
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C21H38ClN

>  <MolWeight> (209)
339.98612

>  <Cat> (209)
S4172

>  <Name> (209)
Cetylpyridinium Chloride

>  <Synonyms> (209)
N/A

>  <Target> (209)
Antifection

>  <Form> (209)
Chloride

>  <CAS> (209)
123-03-5

>  <URL> (209)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Clofazimine.cdx
csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    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
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  3  8  1  0  0  0  0
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  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
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
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 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
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 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C27H22Cl2N4

>  <MolWeight> (210)
473.39638

>  <Cat> (210)
S4107

>  <Name> (210)
Clofazimine

>  <Synonyms> (210)
N/A

>  <Target> (210)
Phospholipase (e.g. PLA)

>  <Form> (210)
Free Base

>  <CAS> (210)
2030-63-9

>  <URL> (210)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Coumarin.cdx
csChFnd80/03272413172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 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> (211)
211

>  <Formula> (211)
C9H6O2

>  <MolWeight> (211)
146.14274

>  <Cat> (211)
S4170

>  <Name> (211)
Coumarin

>  <Synonyms> (211)
N/A

>  <Target> (211)
PARP

>  <Form> (211)
Free Base

>  <CAS> (211)
91-64-5

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

$$$$
Penciclovir.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    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
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
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  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C10H15N5O3

>  <MolWeight> (212)
253.2578

>  <Cat> (212)
S4184

>  <Name> (212)
Penciclovir

>  <Synonyms> (212)
N/A

>  <Target> (212)
Antifection

>  <Form> (212)
Free Base

>  <CAS> (212)
39809-25-1

>  <URL> (212)
http://www.selleckchem.com/products/penciclovir.html

$$$$
Salicylanilide.cdx
csChFnd80/03272413172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    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
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    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
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    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
    2.8000    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  2  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
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  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
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C13H11NO2

>  <MolWeight> (213)
213.23194

>  <Cat> (213)
S4187

>  <Name> (213)
Salicylanilide

>  <Synonyms> (213)
N/A

>  <Target> (213)
Reverse Transcriptase

>  <Form> (213)
Free Base

>  <CAS> (213)
87-17-2

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

$$$$
Aminothiazole.cdx
csChFnd80/03272413172D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C3H4N2S

>  <MolWeight> (214)
100.14226

>  <Cat> (214)
S4198

>  <Name> (214)
Aminothiazole

>  <Synonyms> (214)
N/A

>  <Target> (214)
Antifection

>  <Form> (214)
Free Base

>  <CAS> (214)
96-50-4

>  <URL> (214)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Cepharanthine.cdx
csChFnd80/03272413172D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   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
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 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
  7 18  1  1  0  0  0
  7 13  1  6  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  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 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C37H38N2O6

>  <MolWeight> (215)
606.70742

>  <Cat> (215)
S4238

>  <Name> (215)
Cepharanthine

>  <Synonyms> (215)
N/A

>  <Target> (215)
TNF-alpha

>  <Form> (215)
Free Base

>  <CAS> (215)
481-49-2

>  <URL> (215)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/03272413172D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C18H23N3O5

>  <MolWeight> (216)
361.39232

>  <Cat> (216)
S4196

>  <Name> (216)
Ethacridine lactate monohydrate

>  <Synonyms> (216)
N/A

>  <Target> (216)
Antifection

>  <Form> (216)
Lactate

>  <CAS> (216)
6402-23-9

>  <URL> (216)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/03272413172D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496   10.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.3541    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C46H60N2O10

>  <MolWeight> (217)
800.976

>  <Cat> (217)
S4091

>  <Name> (217)
Ifenprodil Tartrate

>  <Synonyms> (217)
N/A

>  <Target> (217)
NMDAR

>  <Form> (217)
Tartrate

>  <CAS> (217)
23210-58-4

>  <URL> (217)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
fidaxomicin.cdx
csChFnd80/03272413172D

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C52H74Cl2O18

>  <MolWeight> (218)
1058.03916

>  <Cat> (218)
S4227

>  <Name> (218)
Fidaxomicin

>  <Synonyms> (218)
N/A

>  <Target> (218)
DNA/RNA Synthes

>  <Form> (218)
Free Base

>  <CAS> (218)
873857-62-6

>  <URL> (218)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Montelukast sodium.cdx
csChFnd80/03272413172D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C35H35ClNNaO3S

>  <MolWeight> (219)
608.16507

>  <Cat> (219)
S4211

>  <Name> (219)
Montelukast Sodium

>  <Synonyms> (219)
N/A

>  <Target> (219)
LTR

>  <Form> (219)
Sodium Salt

>  <CAS> (219)
151767-02-1

>  <URL> (219)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Aloe-emodin.cdx
csChFnd80/03272413172D

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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C15H10O5

>  <MolWeight> (220)
270.2369

>  <Cat> (220)
S2259

>  <Name> (220)
Aloe-emodin

>  <Synonyms> (220)
N/A

>  <Target> (220)
Antifection

>  <Form> (220)
Free Base

>  <CAS> (220)
481-72-1

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

$$$$
Daidzin.cdx
csChFnd80/03272413172D

 30 33  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> (221)
221

>  <Formula> (221)
C21H20O9

>  <MolWeight> (221)
416.3781

>  <Cat> (221)
S2289

>  <Name> (221)
Daidzin

>  <Synonyms> (221)
N/A

>  <Target> (221)
Others

>  <Form> (221)
Free Base

>  <CAS> (221)
552-66-9

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

$$$$
untitled.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C13H16N6O4

>  <MolWeight> (222)
320.30394

>  <Cat> (222)
S1117

>  <Name> (222)
Triciribine

>  <Synonyms> (222)
N/A

>  <Target> (222)
Akt

>  <Form> (222)
Free Base

>  <CAS> (222)
35943-35-2

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

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03272413172D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C23H32Cl3N3O

>  <MolWeight> (223)
472.87868

>  <Cat> (223)
S4255

>  <Name> (223)
Quinacrine 2HCl

>  <Synonyms> (223)
N/A

>  <Target> (223)
Phospholipase (e.g. PLA)

>  <Form> (223)
Dihydrochloride

>  <CAS> (223)
25329

>  <URL> (223)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C28H41N3O3

>  <MolWeight> (224)
467.64344

>  <Cat> (224)
S4343

>  <Name> (224)
oxethazaine

>  <Synonyms> (224)
Oxethacaine

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <CAS> (224)
126-27-2

>  <URL> (224)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
Emtricitabine.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C8H10FN3O3S

>  <MolWeight> (225)
247.2467032

>  <Cat> (225)
S1704

>  <Name> (225)
Emtricitabine

>  <Synonyms> (225)
Atripla

>  <Target> (225)
Reverse Transcriptase

>  <Form> (225)
Free Base

>  <CAS> (225)
143491-57-0

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

$$$$
Idoxuridine.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    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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M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C9H11IN2O5

>  <MolWeight> (226)
354.09851

>  <Cat> (226)
S1883

>  <Name> (226)
Idoxuridin

>  <Synonyms> (226)
N/A

>  <Target> (226)
Antifection

>  <Form> (226)
Free Base

>  <CAS> (226)
54-42-2

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

$$$$
Rifampin.cdx
csChFnd80/03272413172D

 59 63  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C43H58N4O12

>  <MolWeight> (227)
822.94022

>  <Cat> (227)
S1764

>  <Name> (227)
Rifampin

>  <Synonyms> (227)
Rifampicin

>  <Target> (227)
DNA/RNA Synthesis

>  <Form> (227)
Free Base

>  <CAS> (227)
13292-46-1

>  <URL> (227)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/03272413172D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    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
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M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C22H29FN3O9P

>  <MolWeight> (228)
529.4525242

>  <Cat> (228)
S2794

>  <Name> (228)
Sofosbuvir(PSI-7977)

>  <Synonyms> (228)
N/A

>  <Target> (228)
DNA/RNA Synthesis

>  <Form> (228)
Free Base

>  <CAS> (228)
1190307-88-0

>  <URL> (228)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/03272413172D

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 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
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M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C36H53N7O6

>  <MolWeight> (229)
679.84932

>  <Cat> (229)
S1538

>  <Name> (229)
Telaprevir (VX-950)

>  <Synonyms> (229)
LY-570310, MP-424

>  <Target> (229)
HCV Protease

>  <Form> (229)
Free Base

>  <CAS> (229)
402957-28-2

>  <URL> (229)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/03272413172D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C33H49N3O7S2

>  <MolWeight> (230)
663.88806

>  <Cat> (230)
S4282

>  <Name> (230)
Nelfinavir Mesylate

>  <Synonyms> (230)
N/A

>  <Target> (230)
HIV Protease

>  <Form> (230)
Mesylate

>  <CAS> (230)
159989-65-8

>  <URL> (230)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/03272413172D

 21 20  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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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C14H23Cl2N3O2

>  <MolWeight> (231)
336.25732

>  <Cat> (231)
S4289

>  <Name> (231)
MetoclopraMide HCl

>  <Synonyms> (231)
N/A

>  <Target> (231)
Dopamine Receptor

>  <Form> (231)
Hydrochloride

>  <CAS> (231)
7232-21-5

>  <URL> (231)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
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 12 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C17H17ClF6N2O

>  <MolWeight> (232)
414.7730992

>  <Cat> (232)
S4420

>  <Name> (232)
Mefloquine HCl

>  <Synonyms> (232)
N/A

>  <Target> (232)
Antifection

>  <Form> (232)
Hydrochloride

>  <CAS> (232)
51773-92-3

>  <URL> (232)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9541    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  2  0  0  0  0
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 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 14 21  1  0  0  0  0
  4 13  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
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 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C27H31ClN2O6S

>  <MolWeight> (233)
547.06284

>  <Cat> (233)
S3037

>  <Name> (233)
Bepotastine Besilate

>  <Synonyms> (233)
N/A

>  <Target> (233)
Histamine Receptor

>  <Form> (233)
Besilate salt

>  <CAS> (233)
190786-44-8

>  <URL> (233)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Daptomycin.cdx
csChFnd80/03272413172D

115118  0  0  0  0  0  0  0  0999 V2000
   24.1081   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4081   12.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C72H101N17O26

>  <MolWeight> (234)
1620.67064

>  <Cat> (234)
S1373

>  <Name> (234)
Daptomycin

>  <Synonyms> (234)
LY146032

>  <Target> (234)
Others

>  <Form> (234)
Free Base

>  <CAS> (234)
103060-53-3

>  <URL> (234)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C44H54CaF2N6O12S2

>  <MolWeight> (235)
1001.1373664

>  <Cat> (235)
S2169

>  <Name> (235)
Rosuvastatin Calcium

>  <Synonyms> (235)
ZD4522

>  <Target> (235)
HMG-CoA Reductase

>  <Form> (235)
Calcium salt

>  <CAS> (235)
147098-20-2

>  <URL> (235)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03272413172D

 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> (236)
236

>  <Formula> (236)
C21H20ClNO5

>  <MolWeight> (236)
401.8402

>  <Cat> (236)
S1230

>  <Name> (236)
Flavopiridol (Alvocidib)

>  <Synonyms> (236)
NSC 649890 HCl,HMR-1275

>  <Target> (236)
CDK

>  <Form> (236)
Free Base

>  <CAS> (236)
146426-40-6

>  <URL> (236)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C32H37NO8

>  <MolWeight> (237)
563.63808

>  <Cat> (237)
S1238

>  <Name> (237)
Tamoxifen

>  <Synonyms> (237)
10540-29-1

>  <Target> (237)
Estrogen/progestogen Receptor

>  <Form> (237)
Free Base

>  <CAS> (237)
ICI 46474

>  <URL> (237)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Chloroxylenol.cdx
csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C8H9ClO

>  <MolWeight> (238)
156.60946

>  <Cat> (238)
S4518

>  <Name> (238)
Chloroxylenol

>  <Synonyms> (238)
N/A

>  <Target> (238)
Antifection

>  <Form> (238)
Free Base

>  <CAS> (238)
88-04-0

>  <URL> (238)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C20H19NO4

>  <MolWeight> (239)
337.36916

>  <Cat> (239)
S2857

>  <Name> (239)
(-)-MK 801 maleate

>  <Synonyms> (239)
C13737

>  <Target> (239)
GluR

>  <Form> (239)
maleate

>  <CAS> (239)
121917-57-5

>  <URL> (239)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03272413172D

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 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C20H19NO4

>  <MolWeight> (240)
337.36916

>  <Cat> (240)
S2876

>  <Name> (240)
(+)-MK 801 maleate

>  <Synonyms> (240)
N/A

>  <Target> (240)
GluR

>  <Form> (240)
maleate

>  <CAS> (240)
77086-22-7

>  <URL> (240)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Bithionol.cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  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
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C12H6Cl4O2S

>  <MolWeight> (241)
356.05184

>  <Cat> (241)
S4552

>  <Name> (241)
Bithionol

>  <Synonyms> (241)
Actamer

>  <Target> (241)
cAMP

>  <Form> (241)
Free Base

>  <CAS> (241)
97-18-7

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

$$$$
Danthron.cdx
csChFnd80/03272413172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 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> (242)
242

>  <Formula> (242)
C14H8O4

>  <MolWeight> (242)
240.21092

>  <Cat> (242)
S4561

>  <Name> (242)
Danthron

>  <Synonyms> (242)
chrysazin, Antrapurol

>  <Target> (242)
Others

>  <Form> (242)
Free Base

>  <CAS> (242)
117-10-2

>  <URL> (242)
http://www.selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/03272413172D

 10 10  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
    2.4249    0.7000    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  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
    3.6373    0.0000    0.0000 O   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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C7H6O3

>  <MolWeight> (243)
138.12074

>  <Cat> (243)
S4539

>  <Name> (243)
Salicylic acid

>  <Synonyms> (243)
2-Hydroxybenzoic acid

>  <Target> (243)
COX

>  <Form> (243)
Free Base

>  <CAS> (243)
69-72-7

>  <URL> (243)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/03272413172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    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
  7  8  1  0  0  0  0
  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> (244)
244

>  <Formula> (244)
C10H16O

>  <MolWeight> (244)
152.23344

>  <Cat> (244)
S4516

>  <Name> (244)
(+)-Camphor

>  <Synonyms> (244)
N/A

>  <Target> (244)
TRPV

>  <Form> (244)
Free Base

>  <CAS> (244)
464-49-3

>  <URL> (244)
http://www.selleckchem.com/products/camphor.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    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
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  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
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C16H13N3O3

>  <MolWeight> (245)
295.29272

>  <Cat> (245)
S4610

>  <Name> (245)
Mebendazole

>  <Synonyms> (245)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (245)
Antifection

>  <Form> (245)
Free Base

>  <CAS> (245)
31431-39-7

>  <URL> (245)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/03272413172D

 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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   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
    6.0622    4.9000    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
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  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
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    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
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  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
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  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  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C20H37NaO7S

>  <MolWeight> (246)
444.55835

>  <Cat> (246)
S4588

>  <Name> (246)
Docusate Sodium

>  <Synonyms> (246)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (246)
Opioid Receptor

>  <Form> (246)
sodium salt

>  <CAS> (246)
577-11-7

>  <URL> (246)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$

csChFnd80/03272413172D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (247)
247

>  <Formula> (247)
C20H29N2NaO11S

>  <MolWeight> (247)
528.50583

>  <Cat> (247)
S4666

>  <Name> (247)
Sivelestat sodium tetrahydrate

>  <Synonyms> (247)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (247)
Serine Protease

>  <Form> (247)
Sodium salt tetrahydrate

>  <CAS> (247)
201677-61-4

>  <URL> (247)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
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csChFnd80/03272413172D

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>  <Mol_ID> (248)
248

>  <Formula> (248)
C32H44O7

>  <MolWeight> (248)
540.68756

>  <Cat> (248)
S4646

>  <Name> (248)
Ciclesonide

>  <Synonyms> (248)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (248)
Others

>  <Form> (248)
Free Base

>  <CAS> (248)
126544-47-6

>  <URL> (248)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (249)
249

>  <Formula> (249)
C14H9ClF3NO2

>  <MolWeight> (249)
315.6749696

>  <Cat> (249)
S4685

>  <Name> (249)
Efavirenz

>  <Synonyms> (249)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (249)
Reverse Transcriptase

>  <Form> (249)
Free Base

>  <CAS> (249)
154598-52-4

>  <URL> (249)
http://www.selleckchem.com/products/efavirenz.html

$$$$
Atazanavir.cdx
csChFnd80/03272413172D

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   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C38H52N6O7

>  <MolWeight> (250)
704.85548

>  <Cat> (250)
S4662

>  <Name> (250)
Atazanavir

>  <Synonyms> (250)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (250)
HIV Protease

>  <Form> (250)
Free Base

>  <CAS> (250)
198904-31-3

>  <URL> (250)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03272413172D

 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
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 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
 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
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C18H37NO2

>  <MolWeight> (251)
299.49188

>  <Cat> (251)
S4708

>  <Name> (251)
Palmitoylethanolamide

>  <Synonyms> (251)
Palmidrol|N-palmitoylethanolamine

>  <Target> (251)
PPAR

>  <Form> (251)
Free Base

>  <CAS> (251)
544-31-0

>  <URL> (251)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03272413172D

 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
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  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
    4.2000    2.4249    0.0000 C   0  0  3  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
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C6H12O5

>  <MolWeight> (252)
164.15648

>  <Cat> (252)
S4701

>  <Name> (252)
2-Deoxy-D-glucose

>  <Synonyms> (252)
2-deoxyglucose, NSC 15193

>  <Target> (252)
Others

>  <Form> (252)
Free Base

>  <CAS> (252)
154-17-6

>  <URL> (252)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03272413172D

 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
    6.0622    5.6000    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    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
    8.4870    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
    3.6373    5.6000    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
    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
    2.4249    6.3000    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
   10.9119    1.4000    0.0000 O   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
    0.0000    3.5000    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  2  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
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C15H14O6

>  <MolWeight> (253)
290.26806

>  <Cat> (253)
S4723

>  <Name> (253)
(-)Epicatechin

>  <Synonyms> (253)
L-Epicatechin, (-)-Epicatechol

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
490-46-0

>  <URL> (253)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C14H12O4

>  <MolWeight> (254)
244.24268

>  <Cat> (254)
S4739

>  <Name> (254)
Oxyresveratrol

>  <Synonyms> (254)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (254)
Others

>  <Form> (254)
Free Base

>  <CAS> (254)
29700-22-9

>  <URL> (254)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/03272413172D

 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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4249    2.8000    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
    6.0622    0.7000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  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  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C11H6O3

>  <MolWeight> (255)
186.16354

>  <Cat> (255)
S4737

>  <Name> (255)
Psoralen

>  <Synonyms> (255)
psoralene, Ficusin, Furocoumarin

>  <Target> (255)
DNA/RNA Synthesis

>  <Form> (255)
Free Base

>  <CAS> (255)
66-97-7

>  <URL> (255)
http://www.selleckchem.com/products/psoralen.html

$$$$
Stavudine.cdx
csChFnd80/03272413172D

 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
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    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  2  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
  6  7  1  0  0  0  0
  2  8  1  1  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  2  0  0  0  0
 13  8  1  0  0  0  0
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 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C10H12N2O4

>  <MolWeight> (256)
224.21328

>  <Cat> (256)
S1398

>  <Name> (256)
Stavudine

>  <Synonyms> (256)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (256)
Reverse Transcriptase

>  <Form> (256)
free base

>  <CAS> (256)
3056-17-5

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

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C37H40N2O6

>  <MolWeight> (257)
608.7233

>  <Cat> (257)
S3606

>  <Name> (257)
Fangchinoline

>  <Synonyms> (257)
N/A

>  <Target> (257)
HIV-1

>  <Form> (257)
free base

>  <CAS> (257)
33889-68-8

>  <URL> (257)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C37H40N2O6

>  <MolWeight> (258)
608.7233

>  <Cat> (258)
S3611

>  <Name> (258)
(+)-Fangchinoline

>  <Synonyms> (258)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (258)
Others

>  <Form> (258)
free base

>  <CAS> (258)
436-77-1

>  <URL> (258)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C9H8O2

>  <MolWeight> (259)
148.15862

>  <Cat> (259)
S3677

>  <Name> (259)
Cinnamic acid

>  <Synonyms> (259)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (259)
Others

>  <Form> (259)
free base

>  <CAS> (259)
140-10-3

>  <URL> (259)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (260)
260

>  <Formula> (260)
C38H50N6O9S

>  <MolWeight> (260)
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>  <Cat> (260)
S3728

>  <Name> (260)
Grazoprevir

>  <Synonyms> (260)
MK5172

>  <Target> (260)
Hepatitis C Virus NS3/4A Protease

>  <Form> (260)
free base

>  <CAS> (260)
1350514-68-9

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

$$$$
S3641 Osalmid.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (261)
261

>  <Formula> (261)
C13H11NO3

>  <MolWeight> (261)
229.23134

>  <Cat> (261)
S3641

>  <Name> (261)
Osalmid

>  <Synonyms> (261)
N/A

>  <Target> (261)
ribonucleotide reductase

>  <Form> (261)
free base

>  <CAS> (261)
526-18-1

>  <URL> (261)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (262)
262

>  <Formula> (262)
C49H54N8O8

>  <MolWeight> (262)
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>  <Cat> (262)
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>  <Name> (262)
Velpatasvir

>  <Synonyms> (262)
GS-5816

>  <Target> (262)
NS5A

>  <Form> (262)
free base

>  <CAS> (262)
1377049-84-7

>  <URL> (262)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/03272413172D

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    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    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
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  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
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  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
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  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
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C27H45N5O5

>  <MolWeight> (263)
519.6767

>  <Cat> (263)
S3733

>  <Name> (263)
Boceprevir

>  <Synonyms> (263)
N/A

>  <Target> (263)
hepatitis C virus (HCV) protease

>  <Form> (263)
free base

>  <CAS> (263)
394730-60-0

>  <URL> (263)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    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
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C15H12O2

>  <MolWeight> (264)
224.25458

>  <Cat> (264)
S3679

>  <Name> (264)
Flavanone

>  <Synonyms> (264)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (264)
Others

>  <Form> (264)
free base

>  <CAS> (264)
487-26-3

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

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/03272413172D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    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
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  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
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C40H54N4O10S

>  <MolWeight> (265)
782.94256

>  <Cat> (265)
S3751

>  <Name> (265)
Quinidine sulfate

>  <Synonyms> (265)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (265)
sodium channels

>  <Form> (265)
sulfate dihydrate

>  <CAS> (265)
6591-63-5

>  <URL> (265)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    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
    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
    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
    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
    6.0622    2.8000    0.0000 C   0  0  1  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
    7.2746    2.1000    0.0000 C   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
    7.2746    0.7000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C15H12O4

>  <MolWeight> (266)
256.25338

>  <Cat> (266)
S3941

>  <Name> (266)
Pinocembrin

>  <Synonyms> (266)
Pinocembrin

>  <Target> (266)
Antifection

>  <Form> (266)
free base

>  <CAS> (266)
480-39-7

>  <URL> (266)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03272413172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  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
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  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
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C18H22O4

>  <MolWeight> (267)
302.36488

>  <Cat> (267)
S3984

>  <Name> (267)
Nordihydroguaiaretic acid

>  <Synonyms> (267)
N/A

>  <Target> (267)
lipoxygenase

>  <Form> (267)
free base

>  <CAS> (267)
500-38-9

>  <URL> (267)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    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
  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
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  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 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
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C24H32O6

>  <MolWeight> (268)
416.50728

>  <Cat> (268)
S3822

>  <Name> (268)
Schisandrin A

>  <Synonyms> (268)
Deoxyschizandrin, Wuweizisu A

>  <Target> (268)
AdipoR2

>  <Form> (268)
free base

>  <CAS> (268)
61281-38-7

>  <URL> (268)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/03272413172D

 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
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    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
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  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C22H22O10

>  <MolWeight> (269)
446.40408

>  <Cat> (269)
S3825

>  <Name> (269)
Glycitin

>  <Synonyms> (269)
Glycitein-7-¦Â-O-glucoside

>  <Target> (269)
Others

>  <Form> (269)
free base

>  <CAS> (269)
40246-10-4

>  <URL> (269)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03272413172D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   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   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    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
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    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
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    7.2746    3.5000    0.0000 C   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
    8.4870    4.2000    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
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 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
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C30H18O10

>  <MolWeight> (270)
538.45792

>  <Cat> (270)
S3833

>  <Name> (270)
Amentoflavone

>  <Synonyms> (270)
Didemethyl Ginkgetin

>  <Target> (270)
Others

>  <Form> (270)
free base

>  <CAS> (270)
1617-53-4

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

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    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
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  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
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C17H24O9

>  <MolWeight> (271)
372.36706

>  <Cat> (271)
S3841

>  <Name> (271)
Eleutheroside B

>  <Synonyms> (271)
syringin, Syringoside, Lilacin

>  <Target> (271)
Others

>  <Form> (271)
free base

>  <CAS> (271)
118-34-3

>  <URL> (271)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    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
    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
    3.6373    5.6000    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
    4.8497    3.5000    0.0000 O   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
    6.0622    5.6000    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
    2.4249    7.7000    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
    4.8497    7.7000    0.0000 O   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    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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
    8.4870    0.0000    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
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    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  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 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C21H20O12

>  <MolWeight> (272)
464.3763

>  <Cat> (272)
S3842

>  <Name> (272)
Isoquercitrin

>  <Synonyms> (272)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (272)
Wnt/¦Â-catenin

>  <Form> (272)
free base

>  <CAS> (272)
482-35-9

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

$$$$
S3769 Palmatine.cdx
csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    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  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
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  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
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C21H22NO4+

>  <MolWeight> (273)
352.40368

>  <Cat> (273)
S3769

>  <Name> (273)
Palmatine

>  <Synonyms> (273)
Berbericinine, Burasaine

>  <Target> (273)
AChE,BChE 

>  <Form> (273)
free base

>  <CAS> (273)
3486-67-7

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

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/03272413172D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C28H35KO10

>  <MolWeight> (274)
570.6698

>  <Cat> (274)
S3774

>  <Name> (274)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (274)
N/A

>  <Target> (274)
Immunology & Inflammation

>  <Form> (274)
potassium salt

>  <CAS> (274)
76958-99-1

>  <URL> (274)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03272413172D

 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> (275)
275

>  <Formula> (275)
C10H10O4

>  <MolWeight> (275)
194.184

>  <Cat> (275)
S3764

>  <Name> (275)
Isoferulic Acid

>  <Synonyms> (275)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (275)
Others

>  <Form> (275)
free base

>  <CAS> (275)
537-73-5

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

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03272413172D

 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> (276)
276

>  <Formula> (276)
C16H20O9

>  <MolWeight> (276)
356.3246

>  <Cat> (276)
S3777

>  <Name> (276)
Gentiopicroside

>  <Synonyms> (276)
Gentiopicrin

>  <Target> (276)
CYP2A6,CYP2E1

>  <Form> (276)
free base

>  <CAS> (276)
20831-76-9

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

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/03272413172D

 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> (277)
277

>  <Formula> (277)
C18H21NO4

>  <MolWeight> (277)
315.36364

>  <Cat> (277)
S3912

>  <Name> (277)
Cephalotaxine

>  <Synonyms> (277)
N/A

>  <Target> (277)
Others

>  <Form> (277)
free base

>  <CAS> (277)
24316-19-6

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

$$$$
S3948 Spermine.cdx
csChFnd80/03272413172D

 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> (278)
278

>  <Formula> (278)
C10H26N4

>  <MolWeight> (278)
202.34024

>  <Cat> (278)
S3948

>  <Name> (278)
Spermine

>  <Synonyms> (278)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (278)
Others

>  <Form> (278)
free base

>  <CAS> (278)
71-44-3

>  <URL> (278)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/03272413172D

  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> (279)
279

>  <Formula> (279)
C3H6N2O2

>  <MolWeight> (279)
102.09194

>  <Cat> (279)
S3945

>  <Name> (279)
L-Cycloserine

>  <Synonyms> (279)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (279)
3-ketodihydrosphingosine synthetase

>  <Form> (279)
free base

>  <CAS> (279)
339-72-0

>  <URL> (279)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/03272413172D

 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> (280)
280

>  <Formula> (280)
C11H6O3

>  <MolWeight> (280)
186.16354

>  <Cat> (280)
S3892

>  <Name> (280)
Isopsoralen

>  <Synonyms> (280)
angelicin

>  <Target> (280)
Immunology & Inflammation related

>  <Form> (280)
free base

>  <CAS> (280)
523-50-2

>  <URL> (280)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/03272413172D

 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> (281)
281

>  <Formula> (281)
C16H18ClNO4

>  <MolWeight> (281)
323.77142

>  <Cat> (281)
S3800

>  <Name> (281)
Lycorine hydrochloride

>  <Synonyms> (281)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (281)
HCV proteases

>  <Form> (281)
hydrochloride

>  <CAS> (281)
2188-68-3

>  <URL> (281)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/03272413172D

 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> (282)
282

>  <Formula> (282)
C7H8ClNO2

>  <MolWeight> (282)
173.59692

>  <Cat> (282)
S3802

>  <Name> (282)
Trigonelline Hydrochloride

>  <Synonyms> (282)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (282)
Others

>  <Form> (282)
chloride

>  <CAS> (282)
6138-41-6

>  <URL> (282)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/03272413172D

 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> (283)
283

>  <Formula> (283)
C24H26O6

>  <MolWeight> (283)
410.45964

>  <Cat> (283)
S3804

>  <Name> (283)
Alpha-Mangostin

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
free base

>  <CAS> (283)
1551491

>  <URL> (283)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/03272413172D

 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> (284)
284

>  <Formula> (284)
C20H28O4

>  <MolWeight> (284)
332.43392

>  <Cat> (284)
S3807

>  <Name> (284)
Dehydroandrographolide

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
free base

>  <CAS> (284)
134418-28-3

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

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/03272413172D

 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> (285)
285

>  <Formula> (285)
C15H26O

>  <MolWeight> (285)
222.36634

>  <Cat> (285)
S3778

>  <Name> (285)
Patchouli alcohol

>  <Synonyms> (285)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (285)
Immunology & Inflammation related

>  <Form> (285)
free base

>  <CAS> (285)
5986-55-0

>  <URL> (285)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/03272413172D

  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> (286)
286

>  <Formula> (286)
C5H8O2

>  <MolWeight> (286)
100.11582

>  <Cat> (286)
S3789

>  <Name> (286)
Tiglic acid

>  <Synonyms> (286)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (286)
Others

>  <Form> (286)
free base

>  <CAS> (286)
80-59-1

>  <URL> (286)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03272413172D

 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> (287)
287

>  <Formula> (287)
C8H8O5

>  <MolWeight> (287)
184.14612

>  <Cat> (287)
S3790

>  <Name> (287)
Methyl gallate

>  <Synonyms> (287)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (287)
Immunology & Inflammation related

>  <Form> (287)
free base

>  <CAS> (287)
99-24-1

>  <URL> (287)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/03272413172D

 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> (288)
288

>  <Formula> (288)
C9H10O3

>  <MolWeight> (288)
166.1739

>  <Cat> (288)
S3795

>  <Name> (288)
Phloretic acid

>  <Synonyms> (288)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (288)
Others

>  <Form> (288)
free base

>  <CAS> (288)
501-97-3

>  <URL> (288)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3765 Picroside II.cdx
csChFnd80/03272413172D

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    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
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    3.6330    6.2917    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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  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C23H28O13

>  <MolWeight> (289)
512.46062

>  <Cat> (289)
S3765

>  <Name> (289)
Picroside II

>  <Synonyms> (289)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (289)
Immunology & Inflammation related

>  <Form> (289)
free base

>  <CAS> (289)
39012-20-9

>  <URL> (289)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/03272413172D

 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
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    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
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  1  2  1  0  0  0  0
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C22H18O10

>  <MolWeight> (290)
442.37232

>  <Cat> (290)
S3925

>  <Name> (290)
(-)-Epicatechin gallate

>  <Synonyms> (290)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
1257-08-5

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

$$$$
S3926 Forsythin.cdx
csChFnd80/03272413172D

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   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C27H34O11

>  <MolWeight> (291)
534.55226

>  <Cat> (291)
S3926

>  <Name> (291)
Forsythin

>  <Synonyms> (291)
Phillyrin

>  <Target> (291)
Others

>  <Form> (291)
free base

>  <CAS> (291)
487-41-2

>  <URL> (291)
http://www.selleckchem.com/products/forsythin.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/03272413172D

 44 38  0  0  0  0  0  0  0  0999 V2000
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  7  9  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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 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> (292)
292

>  <Formula> (292)
C28H62Cl8N8

>  <MolWeight> (292)
794.46948

>  <Cat> (292)
S3013

>  <Name> (292)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (292)
AMD3100 

>  <Target> (292)
CXCR

>  <Form> (292)
Octahydrochloride 

>  <CAS> (292)
155148-31-5

>  <URL> (292)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/03272413172D

 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
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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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 10  6  1  0  0  0  0
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 13 12  2  0  0  0  0
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 11 18  1  1  0  0  0
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  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C15H24N2

>  <MolWeight> (293)
232.36446

>  <Cat> (293)
S2420

>  <Name> (293)
Aloperine

>  <Synonyms> (293)
N/A 

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <CAS> (293)
56293-29-9

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

$$$$
Thiamine hydrochloride.cdx
csChFnd80/03272413172D

 20 19  0  0  0  0  0  0  0  0999 V2000
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   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 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> (294)
294

>  <Formula> (294)
C12H18Cl2N4OS

>  <MolWeight> (294)
337.26852

>  <Cat> (294)
S3211

>  <Name> (294)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (294)
N/A

>  <Target> (294)
Vitamin

>  <Form> (294)
Hydrochloride

>  <CAS> (294)
24539

>  <URL> (294)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
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 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C19H25ClN2O

>  <MolWeight> (295)
332.8676

>  <Cat> (295)
S3050

>  <Name> (295)
Palonosetron HCl

>  <Synonyms> (295)
N/A 

>  <Target> (295)
5-HT Receptor

>  <Form> (295)
HCL

>  <CAS> (295)
135729-62-3

>  <URL> (295)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/03272413172D

 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
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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  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  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C18H18N2O4

>  <MolWeight> (296)
326.34652

>  <Cat> (296)
S8043

>  <Name> (296)
Scriptaid 

>  <Synonyms> (296)
Scriptide, GCK 1026

>  <Target> (296)
HDAC

>  <Form> (296)
Free Base

>  <CAS> (296)
287383-59-9

>  <URL> (296)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/03272413172D

 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
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    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 11 13  1  0  0  0  0
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 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
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 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
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 28 30  1  0  0  0  0
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 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C18H32ClN3O8P2

>  <MolWeight> (297)
515.862502

>  <Cat> (297)
S4157

>  <Name> (297)
Chloroquine Phosphate

>  <Synonyms> (297)
N/A

>  <Target> (297)
Others

>  <Form> (297)
Diphosphate

>  <CAS> (297)
50-63-5

>  <URL> (297)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C20H22O9

>  <MolWeight> (298)
406.38328

>  <Cat> (298)
S3906

>  <Name> (298)
Astragalus polyphenols

>  <Synonyms> (298)
N/A

>  <Target> (298)
Immunology & Inflammation related

>  <Form> (298)
free base

>  <CAS> (298)
82373-94-2

>  <URL> (298)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
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  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
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  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
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 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C15H22O10

>  <MolWeight> (299)
362.32918

>  <Cat> (299)
S3909

>  <Name> (299)
Catalpol

>  <Synonyms> (299)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (299)
Others

>  <Form> (299)
free base

>  <CAS> (299)
2415-24-9

>  <URL> (299)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
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 10 14  2  0  0  0  0
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 17 20  2  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C15H14O7

>  <MolWeight> (300)
306.26746

>  <Cat> (300)
S3922

>  <Name> (300)
(-)-epigallocatechin

>  <Synonyms> (300)
N/A

>  <Target> (300)
Others

>  <Form> (300)
free base

>  <CAS> (300)
970-74-1

>  <URL> (300)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C54H92O23

>  <MolWeight> (301)
1109.29448

>  <Cat> (301)
S3924

>  <Name> (301)
Ginsenoside Rb1

>  <Synonyms> (301)
Gypenoside ¢ó

>  <Target> (301)
Others

>  <Form> (301)
free base

>  <CAS> (301)
41753-43-9

>  <URL> (301)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C7H14O6

>  <MolWeight> (302)
194.18246

>  <Cat> (302)
S3870

>  <Name> (302)
D-Pinitol

>  <Synonyms> (302)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (302)
Others

>  <Form> (302)
free base

>  <CAS> (302)
10284-63-6

>  <URL> (302)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3851 Camphor.cdx
csChFnd80/03272413172D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    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
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  4  6  1  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C10H16O

>  <MolWeight> (303)
152.23344

>  <Cat> (303)
S3851

>  <Name> (303)
Camphor

>  <Synonyms> (303)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (303)
Others

>  <Form> (303)
free base

>  <CAS> (303)
76-22-2

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

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/03272413172D

 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
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M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C21H24O6

>  <MolWeight> (304)
372.41166

>  <Cat> (304)
S3897

>  <Name> (304)
(-)-Arctigenin

>  <Synonyms> (304)
N/A

>  <Target> (304)
Others

>  <Form> (304)
free base

>  <CAS> (304)
7770-78-7

>  <URL> (304)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/03272413172D

 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
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    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
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    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
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  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  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
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 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> (305)
305

>  <Formula> (305)
C30H46O3

>  <MolWeight> (305)
454.68444

>  <Cat> (305)
S3900

>  <Name> (305)
Betulonic acid

>  <Synonyms> (305)
Liquidambaric acid

>  <Target> (305)
Others

>  <Form> (305)
free base

>  <CAS> (305)
4481-62-3

>  <URL> (305)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/03272413172D

 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
    2.1544    0.7000    0.0000 C   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
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    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
    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
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  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
    5.7917    2.8000    0.0000 C   0  0  1  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
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  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
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    5.7917    1.4000    0.0000 H   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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
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 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C16H17NO4

>  <MolWeight> (306)
287.31048

>  <Cat> (306)
S3903

>  <Name> (306)
Lycorine

>  <Synonyms> (306)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (306)
acetylcholinesterase 

>  <Form> (306)
free base

>  <CAS> (306)
476-28-8

>  <URL> (306)
http://www.selleckchem.com/products/lycorine.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03272413172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8491    6.4263    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C10H12O2

>  <MolWeight> (307)
164.20108

>  <Cat> (307)
S4771

>  <Name> (307)
¦Â-thujaplicin

>  <Synonyms> (307)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (307)
Others

>  <Form> (307)
free base

>  <CAS> (307)
499-44-5

>  <URL> (307)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S5009 Brivudine.cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  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
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C11H13BrN2O5

>  <MolWeight> (308)
333.13532

>  <Cat> (308)
S5009

>  <Name> (308)
Brivudine

>  <Synonyms> (308)
BVDU

>  <Target> (308)
Antifection

>  <Form> (308)
free base

>  <CAS> (308)
69304-47-8

>  <URL> (308)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/03272413172D

 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
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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> (309)
309

>  <Formula> (309)
C8H14O2S2

>  <MolWeight> (309)
206.32556

>  <Cat> (309)
S3996

>  <Name> (309)
Thioctic acid

>  <Synonyms> (309)
DL-¦Á-Lipoic Acid

>  <Target> (309)
Others

>  <Form> (309)
free base

>  <CAS> (309)
1077-28-7

>  <URL> (309)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/03272413172D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  6  0  0  0
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 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
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 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
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 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
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  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
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 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
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 46 48  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C35H46ClN5O9S

>  <MolWeight> (310)
748.28584

>  <Cat> (310)
S4935

>  <Name> (310)
Asunaprevir

>  <Synonyms> (310)
BMS-650032

>  <Target> (310)
hepatitis C virus enzyme serine protease NS

>  <Form> (310)
free base

>  <CAS> (310)
630420-16-5

>  <URL> (310)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/03272413172D

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    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 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
 47 49  2  0  0  0  0
 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> (311)
311

>  <Formula> (311)
C38H47N5O7S2

>  <MolWeight> (311)
749.93908

>  <Cat> (311)
S5015

>  <Name> (311)
TMC-435, TMC-435350

>  <Synonyms> (311)
TMC-435, TMC-435350

>  <Target> (311)
HCV NS3/4A protease

>  <Form> (311)
free base

>  <CAS> (311)
923604-59-5

>  <URL> (311)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/03272413172D

 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
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    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
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    2.4249    6.3000    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
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  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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 13 16  2  0  0  0  0
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 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> (312)
312

>  <Formula> (312)
C16H12O6

>  <MolWeight> (312)
300.26288

>  <Cat> (312)
S3879

>  <Name> (312)
kaempferide

>  <Synonyms> (312)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (312)
Others

>  <Form> (312)
free base

>  <CAS> (312)
491-54-3
491-54-3

>  <URL> (312)
http://selleckchem.com/products/kaempferide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/03272413172D

 10  9  0  0  0  0  0  0  0  0999 V2000
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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
  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> (313)
313

>  <Formula> (313)
C8H17NO

>  <MolWeight> (313)
143.22668

>  <Cat> (313)
S4991

>  <Name> (313)
Valpromide

>  <Synonyms> (313)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (313)
Others

>  <Form> (313)
free base

>  <CAS> (313)
2430-27-5

>  <URL> (313)
http://selleckchem.com/products/valpromide.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/03272413172D

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   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C21H27Cl3N2O3

>  <MolWeight> (314)
461.80968

>  <Cat> (314)
S4849

>  <Name> (314)
Levocetirizine Dihydrochloride

>  <Synonyms> (314)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (314)
Histamine Receptor

>  <Form> (314)
dihydrochloride 

>  <CAS> (314)
130018-87-0

>  <URL> (314)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/03272413172D

 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
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  4 11  2  0  0  0  0
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  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
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 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
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 15 20  2  0  0  0  0
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 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C18H16O7

>  <MolWeight> (315)
344.31544

>  <Cat> (315)
S4953

>  <Name> (315)
Usnic acid

>  <Synonyms> (315)
Usniacin

>  <Target> (315)
Others

>  <Form> (315)
free base

>  <CAS> (315)
125-46-2

>  <URL> (315)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/03272413172D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 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
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  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
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 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
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 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> (316)
316

>  <Formula> (316)
C32H40O8

>  <MolWeight> (316)
552.6552

>  <Cat> (316)
S3832

>  <Name> (316)
Euphorbiasteroid

>  <Synonyms> (316)
Euphorbia factor L1

>  <Target> (316)
Others

>  <Form> (316)
free base

>  <CAS> (316)
28649-59-4

>  <URL> (316)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4861 Oxindole.cdx
csChFnd80/03272413172D

 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> (317)
317

>  <Formula> (317)
C8H7NO

>  <MolWeight> (317)
133.14728

>  <Cat> (317)
S4861

>  <Name> (317)
Oxindole

>  <Synonyms> (317)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (317)
Others

>  <Form> (317)
free base

>  <CAS> (317)
59-48-3

>  <URL> (317)
http://selleckchem.com/products/oxindole.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/03272413172D

 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
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    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
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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
  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> (318)
318

>  <Formula> (318)
C6H8O6

>  <MolWeight> (318)
176.12412

>  <Cat> (318)
S4894

>  <Name> (318)
D-Glucurone

>  <Synonyms> (318)
N/A

>  <Target> (318)
Others

>  <Form> (318)
free base

>  <CAS> (318)
32449-92-6

>  <URL> (318)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/03272413172D

 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
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  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> (319)
319

>  <Formula> (319)
C9H12O4

>  <MolWeight> (319)
184.18918

>  <Cat> (319)
S4942

>  <Name> (319)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (319)
Syringic alcohol, Syringyl alcohol

>  <Target> (319)
Anti-infection

>  <Form> (319)
free base

>  <CAS> (319)
530-56-3

>  <URL> (319)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/03272413172D

 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
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   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> (320)
320

>  <Formula> (320)
C25H36Cl2N2O3

>  <MolWeight> (320)
483.47094

>  <Cat> (320)
S5020

>  <Name> (320)
Tilorone dihydrochloride

>  <Synonyms> (320)
N/A

>  <Target> (320)
Anti-infection

>  <Form> (320)
dihydrochloride 

>  <CAS> (320)
27591-69-1

>  <URL> (320)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/03272413172D

 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
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   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
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   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5335    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
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 10  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  6  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 11  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
 28 25  2  0  0  0  0
 26 28  1  0  0  0  0
 29 26  2  0  0  0  0
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 37 33  1  0  0  0  0
 38 33  1  0  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
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 41 40  1  0  0  0  0
 43 40  2  0  0  0  0
 47 40  1  0  0  0  0
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 45 41  1  0  0  0  0
 42 46  1  0  0  0  0
 42 50  1  0  0  0  0
 49 44  1  0  0  0  0
 48 45  2  0  0  0  0
 46 48  1  0  0  0  0
 49 46  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 54 53  1  0  0  0  0
 56 53  2  0  0  0  0
 60 53  1  0  0  0  0
 57 54  2  0  0  0  0
 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 55 63  1  0  0  0  0
 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
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 75 76  1  0  0  0  0
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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C52H78N10O17

>  <MolWeight> (321)
1115.23252

>  <Cat> (321)
S5016

>  <Name> (321)
Isoprinosine

>  <Synonyms> (321)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (321)
Anti-infection,Immunology & Inflammation rel

>  <Form> (321)
salt

>  <CAS> (321)
36703-88-5

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

$$$$
Sodium valproate.cdx
csChFnd80/03272413172D

 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> (322)
322

>  <Formula> (322)
C8H15NaO2

>  <MolWeight> (322)
166.19327

>  <Cat> (322)
S1168

>  <Name> (322)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (322)
N/A 

>  <Target> (322)
GABA Receptor, HDAC

>  <CAS> (322)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (322)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03272413172D

 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
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    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
    3.6373    5.6000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    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
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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C15H14O6

>  <MolWeight> (323)
290.26806

>  <Cat> (323)
S4722

>  <Name> (323)
(+)-Catechin

>  <Synonyms> (323)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <CAS> (323)
154-23-4

>  <URL> (323)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/03272413172D

 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
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  2  0  0  0  0
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 18 15  1  1  0  0  0
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 25 30  1  1  0  0  0
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 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C21H18O12

>  <MolWeight> (324)
462.36042

>  <Cat> (324)
S3810

>  <Name> (324)
Scutellarin

>  <Synonyms> (324)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (324)
Others

>  <Form> (324)
free base

>  <CAS> (324)
27740-01-8

>  <URL> (324)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/03272413172D

 27 26  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C21H46NO4P

>  <MolWeight> (325)
407.568001

>  <Cat> (325)
S3056

>  <Name> (325)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (325)
N/A

>  <Target> (325)
Akt

>  <Form> (325)
Free Base

>  <CAS> (325)
58066-85-6

>  <URL> (325)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5 10  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C12H20N4O7

>  <MolWeight> (326)
332.3098

>  <Cat> (326)
S3007

>  <Name> (326)
Zanamivir (Relenza)

>  <Synonyms> (326)
139110-80-8

>  <Target> (326)
Antifection

>  <Form> (326)
Free Base

>  <CAS> (326)
139110-80-8

>  <URL> (326)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
Plerixafor.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
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>  <MolWeight> (327)
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>  <Cat> (327)
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>  <Name> (327)
Plerixafor

>  <Synonyms> (327)
N/A

>  <Target> (327)
CXCR

>  <Form> (327)
Free Base

>  <CAS> (327)
110078-46-1

>  <URL> (327)
http://www.selleckchem.com/products/plerixafor.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/03272413172D

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>  <Mol_ID> (328)
328

>  <Formula> (328)
C42H56F2N8O6

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806.9408464

>  <Cat> (328)
S7015

>  <Name> (328)
Birinapant (TL32711)

>  <Synonyms> (328)
N/A

>  <Target> (328)
Caspase

>  <Form> (328)
Free Base

>  <CAS> (328)
1260251-31-7

>  <URL> (328)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
(+)-JQ1.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (329)
329

>  <Formula> (329)
C23H25ClN4O2S

>  <MolWeight> (329)
456.9882

>  <Cat> (329)
S7110

>  <Name> (329)
(+)-JQ1

>  <Synonyms> (329)
N/A

>  <Target> (329)
BET

>  <Form> (329)
Free Base

>  <CAS> (329)
1268524-70-4

>  <URL> (329)
http://www.selleckchem.com/products/jq1.html

$$$$

csChFnd80/03272413172D

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>  <Mol_ID> (330)
330

>  <Formula> (330)
C20H19N5Na2O6

>  <MolWeight> (330)
471.3743

>  <Cat> (330)
S1135

>  <Name> (330)
Pemetrexed

>  <Synonyms> (330)
LY-231514

>  <Target> (330)
DHFR, DNA/RNA Synthesis

>  <Form> (330)
Disodium salt

>  <CAS> (330)
150399-23-8

>  <URL> (330)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/03272413172D

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    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    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  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C9H12ClF2N3O4

>  <MolWeight> (331)
299.6590864

>  <Cat> (331)
S1149

>  <Name> (331)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (331)
Gemzar

>  <Target> (331)
DNA/RNA Synthesis

>  <Form> (331)
Hydrochloride

>  <CAS> (331)
122111-03-9

>  <URL> (331)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Imiquimod.cdx
csChFnd80/03272413172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C14H16N4

>  <MolWeight> (332)
240.30364

>  <Cat> (332)
S1211

>  <Name> (332)
Imiquimod

>  <Synonyms> (332)
Aldara

>  <Target> (332)
Immunology & Inflammation related

>  <Form> (332)
Free Base

>  <CAS> (332)
99011-02-6

>  <URL> (332)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Camptothecine.cdx
csChFnd80/03272413172D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 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 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C20H16N2O4

>  <MolWeight> (333)
348.35204

>  <Cat> (333)
S1288

>  <Name> (333)
Camptothecin

>  <Synonyms> (333)
N/A

>  <Target> (333)
Topoisomerase

>  <Form> (333)
Free Base

>  <CAS> (333)
2114454

>  <URL> (333)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/03272413172D

 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
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C3H9NNa2O7P2

>  <MolWeight> (334)
279.033122

>  <Cat> (334)
S1311

>  <Name> (334)
Pamidronate Disodium

>  <Synonyms> (334)
Aredia

>  <Target> (334)
Others

>  <Form> (334)
Disodium salt

>  <CAS> (334)
57248-88-1

>  <URL> (334)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/03272413172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    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
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  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  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  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C14H6O8

>  <MolWeight> (335)
302.19264

>  <Cat> (335)
S1327

>  <Name> (335)
Ellagic acid

>  <Synonyms> (335)
N/A

>  <Target> (335)
Topoisomerases

>  <Form> (335)
Free Base

>  <CAS> (335)
476-66-4

>  <URL> (335)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Mizoribine.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C9H13N3O6

>  <MolWeight> (336)
259.21602

>  <Cat> (336)
S1384

>  <Name> (336)
Mizoribine (Bredinin)

>  <Synonyms> (336)
HE 69

>  <Target> (336)
DNA/RNA Synthesis

>  <Form> (336)
Free Base

>  <CAS> (336)
50924-49-7

>  <URL> (336)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Risedronate sodium.cdx
csChFnd80/03272413172D

 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> (337)
337

>  <Formula> (337)
C7H10NNaO7P2

>  <MolWeight> (337)
305.094092

>  <Cat> (337)
S1428

>  <Name> (337)
Risedronate sodium

>  <Synonyms> (337)
Actonel

>  <Target> (337)
Others

>  <Form> (337)
Sodium salt

>  <CAS> (337)
115436-72-1

>  <URL> (337)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Cidofovir .cdx
csChFnd80/03272413172D

 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> (338)
338

>  <Formula> (338)
C8H14N3O6P

>  <MolWeight> (338)
279.187021

>  <Cat> (338)
S1516

>  <Name> (338)
Cidofovir (Vistide)

>  <Synonyms> (338)
Vistide

>  <Target> (338)
Others

>  <Form> (338)
Free Base

>  <CAS> (338)
113852-37-2

>  <URL> (338)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/03272413172D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    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
  1  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
  4 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
 11 15  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
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C19H32N2O4

>  <MolWeight> (339)
352.46838

>  <Cat> (339)
S1518

>  <Name> (339)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (339)
NeoProfen

>  <Target> (339)
COX

>  <Form> (339)
Lysine

>  <CAS> (339)
57469-77-9

>  <URL> (339)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$

csChFnd80/03272413172D

 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
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    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 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
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 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> (340)
340

>  <Formula> (340)
C28H38N12O6S

>  <MolWeight> (340)
670.74312

>  <Cat> (340)
S3165

>  <Name> (340)
Abacavir sulfate

>  <Synonyms> (340)
N/A 

>  <Target> (340)
Reverse Transcriptase

>  <Form> (340)
Sulfate

>  <CAS> (340)
188062-50-2

>  <URL> (340)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/03272413172D

 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
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    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
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    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (341)
341

>  <Formula> (341)
C9H13N3O5

>  <MolWeight> (341)
243.21662

>  <Cat> (341)
S1648

>  <Name> (341)
Cytarabine

>  <Synonyms> (341)
N/A 

>  <Target> (341)
Others

>  <Form> (341)
Free Base

>  <CAS> (341)
147-94-4

>  <URL> (341)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C7H9NO2

>  <MolWeight> (342)
139.15186

>  <Cat> (342)
S4067

>  <Name> (342)
Deferiprone

>  <Synonyms> (342)
N/A

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <CAS> (342)
30652-11-0

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

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C11H13ClN2S

>  <MolWeight> (343)
240.75232

>  <Cat> (343)
S1939

>  <Name> (343)
(-)-Tetramisole 

>  <Synonyms> (343)
Ergamisol

>  <Target> (343)
Immunology & Inflammation related

>  <Form> (343)
Hydrochloride

>  <CAS> (343)
16595-80-5 

>  <URL> (343)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
R 788.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C23H24FN6Na2O9P

>  <MolWeight> (344)
624.4231642

>  <Cat> (344)
S2206

>  <Name> (344)
R935788 (Fostamatinib disodium)

>  <Synonyms> (344)
N/A 

>  <Target> (344)
Syk

>  <Form> (344)
Sodium Salt

>  <CAS> (344)
1025687-58-4

>  <URL> (344)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/03272413172D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C22H23ClN2O8

>  <MolWeight> (345)
478.87962

>  <Cat> (345)
S2527

>  <Name> (345)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (345)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (345)
Antifection

>  <Form> (345)
Hydrochloride 

>  <CAS> (345)
3963-95-9

>  <URL> (345)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
Etidronate.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C2H8O7P2

>  <MolWeight> (346)
206.028242

>  <Cat> (346)
S1857

>  <Name> (346)
Etidronate (Didronel)

>  <Synonyms> (346)
N/A 

>  <Target> (346)
phosphatase

>  <Form> (346)
Free Base

>  <CAS> (346)
2809-21-4

>  <URL> (346)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C13H10ClN3O4S2

>  <MolWeight> (347)
371.8192

>  <Cat> (347)
S2047

>  <Name> (347)
Lornoxicam (Xefo)

>  <Synonyms> (347)
N/A 

>  <Target> (347)
COX

>  <Form> (347)
Free Base

>  <CAS> (347)
70374-39-9

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

$$$$
DBeQ.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C22H20N4

>  <MolWeight> (348)
340.421

>  <Cat> (348)
S7199

>  <Name> (348)
DBeQ

>  <Synonyms> (348)
N/A

>  <Target> (348)
p97

>  <Form> (348)
Free Base

>  <CAS> (348)
177355-84-9

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

$$$$
Xanthohumol.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C21H22O5

>  <MolWeight> (349)
354.39638

>  <Cat> (349)
S7889

>  <Name> (349)
Xanthohumol

>  <Synonyms> (349)
N/A

>  <Target> (349)
COX

>  <Form> (349)
Free Base

>  <CAS> (349)
6754-58-1

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

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C22H28FNa2O8P

>  <MolWeight> (350)
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>  <Cat> (350)
S4028

>  <Name> (350)
Dexamethasone Sodium Phosphate

>  <Synonyms> (350)
N/A

>  <Target> (350)
IL Receptor

>  <Form> (350)
Disodium salt

>  <CAS> (350)
55203-24-2

>  <URL> (350)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/03272413172D

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Oseltamivir Phosphate

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Antifection

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Phosphate salt

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204255-11-8

>  <URL> (351)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

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csChFnd80/03272413172D

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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> (352)
http://www.selleckchem.com/products/oltipraz.html

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csChFnd80/03272413172D

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Vidofludimus

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SC12267, 4SC-101

>  <Target> (353)
Dehydrogenase

>  <Form> (353)
Free Base

>  <CAS> (353)
717824-30-1

>  <URL> (353)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/03272413172D

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354

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BIO-acetoxime

>  <Synonyms> (354)
N/A

>  <Target> (354)
GSK-3

>  <Form> (354)
Free Base

>  <CAS> (354)
667463-85-6

>  <URL> (354)
http://www.selleck.cn/products/bio-acetoxime.html

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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 21  1  6  0  0  0
  3 22  1  6  0  0  0
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 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 11 27  1  6  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
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 40 42  1  6  0  0  0
 38 43  1  1  0  0  0
 20 44  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 52 47  1  0  0  0  0
 51 53  1  1  0  0  0
 49 54  1  1  0  0  0
 50 55  1  6  0  0  0
 52 56  1  6  0  0  0
 54 57  1  0  0  0  0
 58 42  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 61 64  1  6  0  0  0
 59 65  1  1  0  0  0
 60 66  1  1  0  0  0
 62 67  1  1  0  0  0
 68 41  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 68  1  0  0  0  0
 72 74  1  1  0  0  0
 73 75  1  6  0  0  0
 71 76  1  6  0  0  0
 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C52H86O21

>  <MolWeight> (355)
1047.22664

>  <Cat> (355)
S5151

>  <Name> (355)
Gypenoside

>  <Synonyms> (355)
N/A

>  <Target> (355)
Others

>  <URL> (355)
http://www.selleckchem.com/products/gypenoside.html

$$$$
S5120 Elemicin.cdx
csChFnd80/03272413172D

 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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   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
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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    4.9000    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C12H16O3

>  <MolWeight> (356)
208.25364

>  <Cat> (356)
S5120

>  <Name> (356)
Elemicin

>  <Synonyms> (356)
3,4,5-trimethoxyallylbenzene

>  <Target> (356)
Others

>  <Form> (356)
free base

>  <CAS> (356)
487-11-6

>  <URL> (356)
http://www.selleckchem.com/products/elemicin.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/03272413172D

 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
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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> (357)
357

>  <Formula> (357)
C8H16O2

>  <MolWeight> (357)
144.21144

>  <Cat> (357)
S3944

>  <Name> (357)
Valproic acid

>  <Synonyms> (357)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (357)
HDAC1

>  <Form> (357)
free base

>  <CAS> (357)
99-66-1

>  <URL> (357)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/03272413172D

 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> (358)
358

>  <Formula> (358)
C6H15ClN2O2

>  <MolWeight> (358)
182.6485

>  <Cat> (358)
S3953

>  <Name> (358)
L-Lysine hydrochloride

>  <Synonyms> (358)
N/A

>  <Target> (358)
Others

>  <Form> (358)
hydrochloride

>  <CAS> (358)
657-27-2

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

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    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
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C12H20O2

>  <MolWeight> (359)
196.286

>  <Cat> (359)
S3893

>  <Name> (359)
Bornyl acetate

>  <Synonyms> (359)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (359)
Immunology & Inflammation

>  <Form> (359)
free base

>  <CAS> (359)
76-49-3

>  <URL> (359)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
brefeldin A.cdx
csChFnd80/03272413172D

 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
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (360)
360

>  <Formula> (360)
C16H24O4

>  <MolWeight> (360)
280.35936

>  <Cat> (360)
S7046

>  <Name> (360)
Brefeldin A 

>  <Synonyms> (360)
BFA

>  <Target> (360)
ATPase

>  <Form> (360)
Free Base

>  <CAS> (360)
20350-15-6

>  <URL> (360)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
dynasore .cdx
csChFnd80/03272413172D

 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> (361)
361

>  <Formula> (361)
C18H14N2O4

>  <MolWeight> (361)
322.31476

>  <Cat> (361)
S8047

>  <Name> (361)
Dynasore

>  <Synonyms> (361)
N/A

>  <Target> (361)
Dynamin

>  <Form> (361)
Free Base

>  <CAS> (361)
304448-55-3

>  <URL> (361)
http://www.selleckchem.com/products/dynasore.html

$$$$
SRPIN340.cdx
csChFnd80/03272413172D

 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> (362)
362

>  <Formula> (362)
C18H18F3N3O

>  <MolWeight> (362)
349.3502296

>  <Cat> (362)
S7270

>  <Name> (362)
SRPIN340

>  <Synonyms> (362)
N/A

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
218156-96-8

>  <URL> (362)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/03272413172D

 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> (363)
363

>  <Formula> (363)
C17H14F2N2

>  <MolWeight> (363)
284.3032664

>  <Cat> (363)
S7266

>  <Name> (363)
Golgicide A

>  <Synonyms> (363)
N/A

>  <Target> (363)
ATPase

>  <Form> (363)
Free Base

>  <CAS> (363)
1139889-93-2

>  <URL> (363)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03272413172D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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 10  1  0  0  0  0
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C24H27Cl2N5O

>  <MolWeight> (364)
472.41008

>  <Cat> (364)
S7306

>  <Name> (364)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (364)
BML-275,Compound C

>  <Target> (364)
AMPK

>  <Form> (364)
Dihydrochloride

>  <CAS> (364)
1219168-18-9

>  <URL> (364)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
aminacrine.cdx
csChFnd80/03272413172D

 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> (365)
365

>  <Formula> (365)
C13H10N2

>  <MolWeight> (365)
194.2319

>  <Cat> (365)
S4303

>  <Name> (365)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (365)
Aminacrine

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
90-45-9

>  <URL> (365)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
pentoxifylline.cdx
csChFnd80/03272413172D

 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> (366)
366

>  <Formula> (366)
C13H18N4O3

>  <MolWeight> (366)
278.30702

>  <Cat> (366)
S4345

>  <Name> (366)
pentoxifylline

>  <Synonyms> (366)
N/A

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <CAS> (366)
1677687

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

$$$$
procodazole.cdx
csChFnd80/03272413172D

 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
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C10H10N2O2

>  <MolWeight> (367)
190.1986

>  <Cat> (367)
S4408

>  <Name> (367)
procodazole

>  <Synonyms> (367)
N/A

>  <Target> (367)
Others

>  <Form> (367)
Free Base

>  <CAS> (367)
23249-97-0

>  <URL> (367)
http://www.selleckchem.com/products/procodazole.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/03272413172D

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 10  5  1  0  0  0  0
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 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> (368)
368

>  <Formula> (368)
C20H22N2O5

>  <MolWeight> (368)
370.39908

>  <Cat> (368)
S7295

>  <Name> (368)
RVX-208(RVX-000222)

>  <Synonyms> (368)
RVX-000222

>  <Target> (368)
Epigenetic Reader Domain

>  <Form> (368)
Free Base

>  <CAS> (368)
1044870-39-4

>  <URL> (368)
http://www.selleckchem.com/products/rvx-208.html

$$$$
Rilpivirine.cdx
csChFnd80/03272413172D

 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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 11  2  2  0  0  0  0
 13  2  1  0  0  0  0
  3  5  1  0  0  0  0
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 17  4  1  0  0  0  0
 14  6  1  0  0  0  0
 28  6  1  0  0  0  0
 15  7  2  0  0  0  0
 27  7  1  0  0  0  0
  8 10  3  0  0  0  0
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 11 22  1  0  0  0  0
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M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C22H18N6

>  <MolWeight> (369)
366.41852

>  <Cat> (369)
S7303

>  <Name> (369)
Rilpivirine

>  <Synonyms> (369)
R278474, TMC278

>  <Target> (369)
Reverse Transcriptase

>  <Form> (369)
Free Base

>  <CAS> (369)
500287-72-9

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

$$$$
Sorafenib.cdx
csChFnd80/03272413172D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  4  2  0  0  0  0
 21  4  1  0  0  0  0
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M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C21H16ClF3N4O3

>  <MolWeight> (370)
464.8249496

>  <Cat> (370)
S7397

>  <Name> (370)
Sorafenib

>  <Synonyms> (370)
BAY 43-9006

>  <Target> (370)
Raf

>  <Form> (370)
Free Base

>  <CAS> (370)
284461-73-0

>  <URL> (370)
http://www.selleckchem.com/products/sorafenib.html

$$$$
NMS-873.cdx
csChFnd80/03272413172D

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 25 20  1  0  0  0  0
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 33 35  2  0  0  0  0
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M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C27H28N4O3S2

>  <MolWeight> (371)
520.66622

>  <Cat> (371)
S7285

>  <Name> (371)
NMS-873

>  <Synonyms> (371)
N/A

>  <Target> (371)
p97

>  <Form> (371)
Free Base

>  <CAS> (371)
1418013-75-8

>  <URL> (371)
http://www.selleckchem.com/products/nms-873.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 10 12  1  1  0  0  0
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 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C17H30N2O5

>  <MolWeight> (372)
342.4305

>  <Cat> (372)
S7393

>  <Name> (372)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (372)
E-64d

>  <Target> (372)
Cysteine Protease

>  <Form> (372)
Free Base

>  <CAS> (372)
88321-09-9

>  <URL> (372)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
LM-3230 NH125.cdx
csChFnd80/03272413172D

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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  2  0  0  0  0
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 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C27H45IN2

>  <MolWeight> (373)
524.56407

>  <Cat> (373)
S7436

>  <Name> (373)
NH125

>  <Synonyms> (373)
N/A

>  <Target> (373)
CaMK

>  <Form> (373)
iodide

>  <CAS> (373)
278603-08-0

>  <URL> (373)
http://www.selleckchem.com/products/nh125.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C15H26N2O5

>  <MolWeight> (374)
314.37734

>  <Cat> (374)
S7392

>  <Name> (374)
Loxistatin Acid (E-64C)

>  <Synonyms> (374)
NSC 694279, EP 475

>  <Target> (374)
Cysteine Protease

>  <Form> (374)
Free Base

>  <CAS> (374)
76684-89-4

>  <URL> (374)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
OG-L002.cdx
csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C15H15NO

>  <MolWeight> (375)
225.2857

>  <Cat> (375)
S7237

>  <Name> (375)
OG-L002

>  <Synonyms> (375)
N/A

>  <Target> (375)
Histone demethylases

>  <Form> (375)
Free Base

>  <CAS> (375)
1357302-64-7

>  <URL> (375)
http://www.selleckchem.com/products/og-l002.html

$$$$
GNF-5.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (376)
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>  <Formula> (376)
C20H17F3N4O3

>  <MolWeight> (376)
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>  <Cat> (376)
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GNF-5

>  <Synonyms> (376)
N/A

>  <Target> (376)
Bcr-Abl

>  <Form> (376)
Free Base

>  <CAS> (376)
778277-15-9

>  <URL> (376)
http://www.selleckchem.com/products/gnf-5.html

$$$$
Z-FA-FMK.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (377)
377

>  <Formula> (377)
C21H23FN2O4

>  <MolWeight> (377)
386.4167232

>  <Cat> (377)
S7391

>  <Name> (377)
Z-FA-FMK

>  <Synonyms> (377)
N/A

>  <Target> (377)
Cysteine Protease

>  <Form> (377)
Free Base

>  <CAS> (377)
197855-65-5

>  <URL> (377)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
SC75741.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (378)
378

>  <Formula> (378)
C29H23N7O2S2

>  <MolWeight> (378)
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>  <Cat> (378)
S7273

>  <Name> (378)
SC75741

>  <Synonyms> (378)
N/A

>  <Target> (378)
NF-¦ÊB

>  <Form> (378)
Free Base

>  <CAS> (378)
913822-46-5

>  <URL> (378)
http://www.selleckchem.com/products/sc75741.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03272413172D

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>  <Mol_ID> (379)
379

>  <Formula> (379)
C8H11ClFNO2S

>  <MolWeight> (379)
239.6948432

>  <Cat> (379)
S7378

>  <Name> (379)
AEBSF HCl

>  <Synonyms> (379)
N/A

>  <Target> (379)
Serine Protease

>  <Form> (379)
Hydrochloride

>  <CAS> (379)
30827-99-7

>  <URL> (379)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
BAY57-1293.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (380)
380

>  <Formula> (380)
C18H18N4O3S2

>  <MolWeight> (380)
402.49052

>  <Cat> (380)
S7546

>  <Name> (380)
Pritelivir (BAY 57-1293)

>  <Synonyms> (380)
N/A

>  <Target> (380)
DNA/RNA Synthesis

>  <Form> (380)
Free Base

>  <CAS> (380)
348086-71-5

>  <URL> (380)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
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csChFnd80/03272413172D

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    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C18H13N7

>  <MolWeight> (381)
327.34272

>  <Cat> (381)
S7524

>  <Name> (381)
FR 180204

>  <Synonyms> (381)
N/A

>  <Target> (381)
ERK

>  <Form> (381)
Free Base

>  <CAS> (381)
865362-74-9

>  <URL> (381)
http://www.selleckchem.com/products/fr180204.html

$$$$
Pepstatin A.cdx
csChFnd80/03272413172D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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> (382)
382

>  <Formula> (382)
C34H63N5O9

>  <MolWeight> (382)
685.89212

>  <Cat> (382)
S7381

>  <Name> (382)
Pepstatin A

>  <Synonyms> (382)
N/A

>  <Target> (382)
HIV Protease

>  <Form> (382)
Free Base

>  <CAS> (382)
26305-03-3

>  <URL> (382)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
Micafungin sodium.cdx
csChFnd80/03272413172D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4242   12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422   11.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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383

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Sodium Salt

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208538-73-2

>  <URL> (383)
http://www.selleckchem.com/products/micafungin-sodium.html

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PKC

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Free Base

>  <CAS> (384)
136194-77-9

>  <URL> (384)
http://www.selleckchem.com/products/go6976.html

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ESI-09.cdx
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cAMP

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Free Base

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263707-16-0

>  <URL> (385)
http://www.selleckchem.com/products/esi-09.html

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GSK650394.cdx
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N/A

>  <Target> (386)
Others

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Free Base

>  <CAS> (386)
890842-28-1

>  <URL> (386)
http://www.selleckchem.com/products/gsk650394.html

$$$$
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C33H47N3O39R4S6-8

>  <MolWeight> (387)
1302.11298

>  <Cat> (387)
S1346

>  <Name> (387)
Heparin sodium

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
Sodium salt

>  <CAS> (387)
2608411

>  <URL> (387)
http://www.selleckchem.com/products/Heparin-sodium.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/03272413172D

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    2.4249    7.0000    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
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C18H28ClN3O5S

>  <MolWeight> (388)
433.95002

>  <Cat> (388)
S4430

>  <Name> (388)
Hydroxychloroquine Sulfate

>  <Synonyms> (388)
N/A

>  <Target> (388)
Autophagy

>  <Form> (388)
Sulfate

>  <CAS> (388)
747-36-4

>  <URL> (388)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/03272413172D

 65 74  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (389)
389

>  <Formula> (389)
C49H54F2N8O6

>  <MolWeight> (389)
888.9998664

>  <Cat> (389)
S7579

>  <Name> (389)
Ledipasvir (GS5885)

>  <Synonyms> (389)
N/A

>  <Target> (389)
HCV Protease

>  <Form> (389)
Free Base

>  <CAS> (389)
1256388-51-8

>  <URL> (389)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (390)
390

>  <Formula> (390)
C18H12F6N6O

>  <MolWeight> (390)
442.3178992

>  <Cat> (390)
S7707

>  <Name> (390)
Verdinexor (KPT-335)

>  <Synonyms> (390)
N/A

>  <Target> (390)
CRM1

>  <Form> (390)
Free Base

>  <CAS> (390)
1392136-43-4

>  <URL> (390)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

$$$$
ML234.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C21H23N3O2

>  <MolWeight> (391)
349.42622

>  <Cat> (391)
S7296

>  <Name> (391)
ML324

>  <Synonyms> (391)
N/A

>  <Target> (391)
Histone Demethylase

>  <Form> (391)
Free Base

>  <CAS> (391)
1222800-79-4

>  <URL> (391)
http://www.selleckchem.com/products/ml324.html

$$$$
FTI 277 HCl.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C22H30ClN3O3S2

>  <MolWeight> (392)
484.0749

>  <Cat> (392)
S7465

>  <Name> (392)
FTI 277 HCl

>  <Synonyms> (392)
N/A

>  <Target> (392)
Transferase

>  <Form> (392)
hydrochloride salt

>  <CAS> (392)
180977-34-8

>  <URL> (392)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
BLZ945.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (393)
393

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C20H22N4O3S

>  <MolWeight> (393)
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BLZ945

>  <Synonyms> (393)
N/A

>  <Target> (393)
CSF-1R

>  <Form> (393)
Free Base

>  <CAS> (393)
953769-46-5

>  <URL> (393)
http://www.selleckchem.com/products/blz945.html

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GSK126.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (394)
394

>  <Formula> (394)
C31H38N6O2

>  <MolWeight> (394)
526.67242

>  <Cat> (394)
S7061

>  <Name> (394)
GSK126

>  <Synonyms> (394)
N/A

>  <Target> (394)
Histone Methyltransferase

>  <Form> (394)
Free Base

>  <CAS> (394)
1346574-57-9

>  <URL> (394)
http://www.selleckchem.com/products/gsk126.html

$$$$
GSK1265744.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (395)
395

>  <Formula> (395)
C19H17F2N3O5

>  <MolWeight> (395)
405.3521864

>  <Cat> (395)
S7766

>  <Name> (395)
Cabotegravir (GSK744, GSK1265744)

>  <Synonyms> (395)
N/A

>  <Target> (395)
Integrase

>  <Form> (395)
Free Base

>  <CAS> (395)
1051375-10-0

>  <URL> (395)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C20H19N5Na2O6R

>  <MolWeight> (396)
471.3743

>  <Cat> (396)
S7785

>  <Name> (396)
Pemetrexed Disodium Hydrate

>  <Synonyms> (396)
LY-231514 Disodium Hydrate

>  <Target> (396)
DHFR

>  <Form> (396)
Disodium Hydrate

>  <CAS> (396)
357166-30-4

>  <URL> (396)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
Elacridar.cdx
csChFnd80/03272413172D

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   17.7655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  3 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 34  1  0  0  0  0
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 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C34H33N3O5

>  <MolWeight> (397)
563.64292

>  <Cat> (397)
S7772

>  <Name> (397)
Elacridar (GF120918)

>  <Synonyms> (397)
N/A

>  <Target> (397)
P-gp

>  <Form> (397)
Free Base

>  <CAS> (397)
143664-11-3

>  <URL> (397)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/03272413172D

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    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7033    0.2612    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
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 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 27 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C24H30ClN7O2

>  <MolWeight> (398)
483.9937

>  <Cat> (398)
S1116

>  <Name> (398)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (398)
N/A

>  <Target> (398)
CDK

>  <Form> (398)
Hydrochloride

>  <CAS> (398)
827022-32-2, 571190-30-2 (free base)

>  <URL> (398)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/03272413172D

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    4.2581    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7157    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5904    1.2815    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  7  1  0  0  0  0
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  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
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 26 27  2  0  0  0  0
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 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C26H35N7O6S

>  <MolWeight> (399)
573.6644

>  <Cat> (399)
S1579

>  <Name> (399)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (399)
N/A

>  <Target> (399)
CDK

>  <Form> (399)
Isethionate

>  <CAS> (399)
827022-33-3, 571190-30-2(free base)

>  <URL> (399)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
Purvalanol A.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9045    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  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  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
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 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  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C19H25ClN6O

>  <MolWeight> (400)
388.8944

>  <Cat> (400)
S7793

>  <Name> (400)
Purvalanol A

>  <Synonyms> (400)
N/A

>  <Target> (400)
CDK

>  <Form> (400)
Free Base

>  <CAS> (400)
212844-53-6

>  <URL> (400)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
s4030.cdx
csChFnd80/03272413172D

 50 45  0  0  0  0  0  0  0  0999 V2000
    1.0873    4.4430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 30  1  1  0  0  0  0
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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C27H64N7O11R4S

>  <MolWeight> (401)
694.90236

>  <Cat> (401)
S4030

>  <Name> (401)
Gentamicin Sulfate

>  <Synonyms> (401)
NSC-82261, SCH9724

>  <Target> (401)
Antifection

>  <Form> (401)
Sulfate

>  <CAS> (401)
1405-41-0

>  <URL> (401)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
AT7519 HCl.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C16H18Cl3N5O2

>  <MolWeight> (402)
418.70542

>  <Cat> (402)
S7808

>  <Name> (402)
AT7519 HCl

>  <Synonyms> (402)
N/A

>  <Target> (402)
CDK

>  <Form> (402)
Hydrochloride

>  <CAS> (402)
902135-91-5

>  <URL> (402)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (403)
403

>  <Formula> (403)
C21H29N6O5P

>  <MolWeight> (403)
476.465921

>  <Cat> (403)
S7856

>  <Name> (403)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (403)
N/A

>  <Target> (403)
Reverse Transcriptase

>  <Form> (403)
Free Base

>  <CAS> (403)
379270-37-8

>  <URL> (403)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Dorsomorphin.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C24H25N5O

>  <MolWeight> (404)
399.4882

>  <Cat> (404)
S7840

>  <Name> (404)
Dorsomorphin (Compound C)

>  <Synonyms> (404)
Compound C, BML-275

>  <Target> (404)
AMPK

>  <Form> (404)
Free Base

>  <CAS> (404)
866405-64-3

>  <URL> (404)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C21H22O4

>  <MolWeight> (405)
338.39698

>  <Cat> (405)
S7828

>  <Name> (405)
Licochalcone A

>  <Synonyms> (405)
N/A

>  <Target> (405)
Estrogen/progestogen Receptor

>  <Form> (405)
Free Base

>  <CAS> (405)
58749-22-7

>  <URL> (405)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C5H4FN3O2

>  <MolWeight> (406)
157.1025632

>  <Cat> (406)
S7975

>  <Name> (406)
Favipiravir (T-705)

>  <Synonyms> (406)
N/A

>  <Target> (406)
DNA/RNA Synthesis

>  <Form> (406)
Free Base

>  <CAS> (406)
259793-96-9

>  <URL> (406)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
Spautin-1.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (407)
407

>  <Formula> (407)
C15H11F2N3

>  <MolWeight> (407)
271.2647464

>  <Cat> (407)
S7888

>  <Name> (407)
Spautin-1

>  <Synonyms> (407)
N/A

>  <Target> (407)
Autophagy

>  <Form> (407)
Free Base

>  <CAS> (407)
1262888-28-7

>  <URL> (407)
http://www.selleckchem.com/products/spautin-1.html

$$$$
CB-5083.cdx
csChFnd80/03272413172D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C24H23N5O2

>  <MolWeight> (408)
413.47172

>  <Cat> (408)
S8101

>  <Name> (408)
CB-5083

>  <Synonyms> (408)
N/A

>  <Target> (408)
ATPase

>  <Form> (408)
Free Base

>  <CAS> (408)
1542705-92-9

>  <URL> (408)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Fumagillin.cdx
csChFnd80/03272413172D

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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  8 34  1  6  0  0  0
M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C26H34O7

>  <MolWeight> (409)
458.54396

>  <Cat> (409)
S7784

>  <Name> (409)
Fumagillin

>  <Synonyms> (409)
N/A

>  <Target> (409)
Others

>  <Form> (409)
Free Base

>  <CAS> (409)
23110-15-8

>  <URL> (409)
http://www.selleckchem.com/products/fumagillin.html

$$$$
Resiquimod.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    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
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  6  1  1  0  0  0  0
  5  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  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  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
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 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  1  0  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C17H22N4O2

>  <MolWeight> (410)
314.38218

>  <Cat> (410)
S8133

>  <Name> (410)
Resiquimod

>  <Synonyms> (410)
R-848

>  <Target> (410)
TLR

>  <Form> (410)
Free Base

>  <CAS> (410)
144875-48-9

>  <URL> (410)
http://www.selleckchem.com/products/resiquimod.html

$$$$
PX-12.cdx
csChFnd80/03272413172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    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
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C7H12N2S2

>  <MolWeight> (411)
188.31358

>  <Cat> (411)
S7947

>  <Name> (411)
PX-12

>  <Synonyms> (411)
N/A

>  <Target> (411)
Thioredoxin

>  <Form> (411)
Free Base

>  <CAS> (411)
141400-58-0

>  <URL> (411)
http://www.selleckchem.com/products/px-12.html

$$$$
Q-VD-OPh.cdx
csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 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> (412)
412

>  <Formula> (412)
C26H25F2N3O6

>  <MolWeight> (412)
513.4900064

>  <Cat> (412)
S7311

>  <Name> (412)
Q-VD-Oph

>  <Synonyms> (412)
N/A

>  <Target> (412)
Caspase

>  <Form> (412)
Free Base

>  <CAS> (412)
1135695-98-5

>  <URL> (412)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/03272413172D

 30 31  0  0  0  0  0  0  0  0999 V2000
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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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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  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> (413)
413

>  <Formula> (413)
C20H22N2O7S

>  <MolWeight> (413)
434.46288

>  <Cat> (413)
S8136

>  <Name> (413)
Sivelestat (ONO-5046)

>  <Synonyms> (413)
ONO5046, LY544349, EI546

>  <Target> (413)
Serine Protease

>  <Form> (413)
Free Base

>  <CAS> (413)
127373-66-4

>  <URL> (413)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
Tubercidin.cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C11H14N4O4

>  <MolWeight> (414)
266.25326

>  <Cat> (414)
S8095

>  <Name> (414)
Tubercidin

>  <Synonyms> (414)
7-deaza-adenosine

>  <Target> (414)
DNA/RNA Synthesis

>  <Form> (414)
Free Base

>  <CAS> (414)
69-33-0

>  <URL> (414)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03272413172D

 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
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 13 16  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C29H50O2

>  <MolWeight> (415)
430.7061

>  <Cat> (415)
S4686

>  <Name> (415)
Vitamin E

>  <Synonyms> (415)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (415)
COX,VEGFR

>  <Form> (415)
Free Base

>  <CAS> (415)
21590

>  <URL> (415)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/03272413172D

 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
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M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C26H27F4N3O7

>  <MolWeight> (416)
569.5020928

>  <Cat> (416)
S7775

>  <Name> (416)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (416)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (416)
Caspase

>  <Form> (416)
Free Base

>  <CAS> (416)
254750-02-2

>  <URL> (416)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$

csChFnd80/03272413172D

  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> (417)
417

>  <Formula> (417)
R

>  <Cat> (417)
S7377

>  <Name> (417)
Aprotinin

>  <Synonyms> (417)
N/A

>  <Target> (417)
Serine Protease

>  <CAS> (417)
9087-70-1

>  <URL> (417)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Shikonin.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C16H16O5

>  <MolWeight> (418)
288.29524

>  <Cat> (418)
S8279

>  <Name> (418)
Shikonin

>  <Synonyms> (418)
N/A

>  <Target> (418)
Others

>  <Form> (418)
Free Base

>  <CAS> (418)
517-89-5

>  <URL> (418)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C22H30N6O2

>  <MolWeight> (419)
410.5126

>  <Cat> (419)
S7221

>  <Name> (419)
GS-9620

>  <Synonyms> (419)
N/A

>  <Target> (419)
Others

>  <Form> (419)
Free Base

>  <CAS> (419)
1228585-88-3

>  <URL> (419)
http://www.selleckchem.com/products/gs-9620.html

$$$$
ZK756326.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (420)
420

>  <Formula> (420)
C21H30Cl2N2O3

>  <MolWeight> (420)
429.3805

>  <Cat> (420)
S8324

>  <Name> (420)
ZK756326 2HCl

>  <Synonyms> (420)
N/A

>  <Target> (420)
CXCR

>  <Form> (420)
Dihydrochloride

>  <CAS> (420)
874911-96-3

>  <URL> (420)
http://www.selleckchem.com/products/zk756326.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (421)
421

>  <Formula> (421)
C15H14O6

>  <MolWeight> (421)
290.26806

>  <Cat> (421)
S3974

>  <Name> (421)
(+)-Catechin hydrate

>  <Synonyms> (421)
N/A

>  <Target> (421)
Others

>  <Form> (421)
hydrate 

>  <CAS> (421)
225937-10-0

>  <URL> (421)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
UNC0638.cdx
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>  <Mol_ID> (422)
422

>  <Formula> (422)
C30H47N5O2

>  <MolWeight> (422)
509.72648

>  <Cat> (422)
S8071

>  <Name> (422)
UNC0638

>  <Synonyms> (422)
N/A

>  <Target> (422)
Histone Methyltransferase

>  <Form> (422)
Free Base

>  <CAS> (422)
1255580-76-7

>  <URL> (422)
http://www.selleckchem.com/products/unc0638.html

$$$$
LDC4297 (LDC044297).cdx
csChFnd80/03272413172D

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>  <Mol_ID> (423)
423

>  <Formula> (423)
C23H28N8O

>  <MolWeight> (423)
432.52142

>  <Cat> (423)
S7992

>  <Name> (423)
LDC4297 (LDC044297)

>  <Synonyms> (423)
N/A

>  <Target> (423)
CDK

>  <Form> (423)
Free Base

>  <CAS> (423)
1453834-21-3

>  <URL> (423)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

$$$$
DAPTA.cdx
csChFnd80/03272413172D

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   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4609    8.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6641    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6651    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C35H56N10O15

>  <MolWeight> (424)
856.87714

>  <Cat> (424)
S8501

>  <Name> (424)
DAPTA

>  <Synonyms> (424)
D-Ala-peptide T-amide, peptide T

>  <Target> (424)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (424)
free base

>  <CAS> (424)
106362-34-9

>  <URL> (424)
http://www.selleckchem.com/products/dapta.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/03272413172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    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
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    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    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
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C8H10O

>  <MolWeight> (425)
122.1644

>  <Cat> (425)
S3703

>  <Name> (425)
Phenethyl alcohol

>  <Synonyms> (425)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
22258

>  <URL> (425)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C20H18N4O2S2

>  <MolWeight> (426)
410.51252

>  <Cat> (426)
S8588

>  <Name> (426)
ACSS2 inhibitor

>  <Synonyms> (426)
N/A

>  <Target> (426)
ACSS2

>  <Form> (426)
free base

>  <CAS> (426)
508186-14-9

>  <URL> (426)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
FM-381.cdx
csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.9819    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4067    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8927    4.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9367    3.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475    0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8455    5.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    3.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  7 13  1  0  0  0  0
  8 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 14  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C24H24N6O2

>  <MolWeight> (427)
428.48636

>  <Cat> (427)
S8541

>  <Name> (427)
FM-381

>  <Synonyms> (427)
N/A

>  <Target> (427)
JAK3

>  <Form> (427)
free base

>  <CAS> (427)
No

>  <URL> (427)
http://www.selleckchem.com/products/fm-381.html

$$$$
OSS_128167.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C19H14N2O6

>  <MolWeight> (428)
366.32426

>  <Cat> (428)
S8627

>  <Name> (428)
OSS-128167

>  <Synonyms> (428)
SIRT6-IN-1

>  <Target> (428)
SIRT6,SIRT1,SIRT2

>  <Form> (428)
free base

>  <CAS> (428)
887686-02-4

>  <URL> (428)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3681.cdx
csChFnd80/03272413172D

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    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 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
 24 26  1  1  0  0  0
 25 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  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C31H52O3

>  <MolWeight> (429)
472.74278

>  <Cat> (429)
S3681

>  <Name> (429)
Vitamin E Acetate

>  <Synonyms> (429)
Tocopherol acetate

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <CAS> (429)
58-95-7

>  <URL> (429)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5144 Neferine.cdx
csChFnd80/03272413172D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    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    6.3000    0.0000 C   0  0  1  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
    1.2124    2.8000    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  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
    0.0000    6.3000    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
    1.2124    8.4000    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
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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    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    0.0000    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
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
  2  5  1  0  0  0  0
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  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
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 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 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
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M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C38H44N2O6

>  <MolWeight> (430)
624.76576

>  <Cat> (430)
S5144

>  <Name> (430)
Neferine

>  <Synonyms> (430)
(R)-1,2-Dimethoxyaporphine

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <CAS> (430)
2292-16-2

>  <URL> (430)
http://www.selleckchem.com/products/neferine.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/03272413172D

 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
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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> (431)
431

>  <Formula> (431)
C11H19NO9

>  <MolWeight> (431)
309.26986

>  <Cat> (431)
S4792

>  <Name> (431)
N-Acetylneuraminic acid

>  <Synonyms> (431)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (431)
Others

>  <Form> (431)
free base

>  <CAS> (431)
131-48-6

>  <URL> (431)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/03272413172D

 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> (432)
432

>  <Formula> (432)
C14H8O2

>  <MolWeight> (432)
208.21212

>  <Cat> (432)
S5168

>  <Name> (432)
Anthraquinone

>  <Synonyms> (432)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
84-65-1

>  <URL> (432)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    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
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C17H21ClFN3O4

>  <MolWeight> (433)
385.8177432

>  <Cat> (433)
S5208

>  <Name> (433)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (433)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (433)
Anti-infection

>  <Form> (433)
hydrochloride hydrate

>  <CAS> (433)
86393-32-0

>  <URL> (433)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/03272413172D

 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
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  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
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 15 16  2  0  0  0  0
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 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
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 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
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 33 36  1  0  0  0  0
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 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> (434)
434

>  <Formula> (434)
C40H52Cl2N8O6

>  <MolWeight> (434)
811.79688

>  <Cat> (434)
S5062

>  <Name> (434)
Daclatasvir Digydrochloride

>  <Synonyms> (434)
N/A

>  <Target> (434)
HCV Protease

>  <Form> (434)
dihydrochloride 

>  <CAS> (434)
1009119-65-6

>  <URL> (434)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/03272413172D

 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
    0.8228    0.2675    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
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    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
  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
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C19H14ClNO4

>  <MolWeight> (435)
355.77176

>  <Cat> (435)
S5249

>  <Name> (435)
Coptisine chloride

>  <Synonyms> (435)
Q-100696, NSC-119754

>  <Target> (435)
Others

>  <Form> (435)
chloride 

>  <CAS> (435)
6020-18-4

>  <URL> (435)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/03272413172D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  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  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  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  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C20H20N8Na2O5

>  <MolWeight> (436)
498.40294

>  <Cat> (436)
S5097

>  <Name> (436)
Methotrexate disodium

>  <Synonyms> (436)
N/A

>  <Target> (436)
DHFR,Dehydrogenase

>  <Form> (436)
disodium salt

>  <CAS> (436)
7413-34-5

>  <URL> (436)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/03272413172D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    5.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 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> (437)
437

>  <Formula> (437)
C20H20FKN6O5

>  <MolWeight> (437)
482.5067032

>  <Cat> (437)
S5245

>  <Name> (437)
Raltegravir potassium

>  <Synonyms> (437)
N/A

>  <Target> (437)
Integrase,HIV Protease

>  <Form> (437)
potassium salt

>  <CAS> (437)
871038-72-1

>  <URL> (437)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/03272413172D

 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
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    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
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    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
  2  1  1  1  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C10H13FN2O5

>  <MolWeight> (438)
260.2190232

>  <Cat> (438)
S5307

>  <Name> (438)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (438)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (438)
HCV Protease

>  <Form> (438)
free base

>  <CAS> (438)
863329-66-2

>  <URL> (438)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/03272413172D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    9.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1013    8.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    9.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7183    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.5510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8510    6.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510    8.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   10.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   12.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9376    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9781    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6869    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3554    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3499    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0587    5.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6814    7.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8139    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0264    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0264    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2389    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2389    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4512    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9466    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5139    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C50H67N7O8

>  <MolWeight> (439)
894.10908

>  <Cat> (439)
S5403

>  <Name> (439)
Ombitasvir(ABT-267)

>  <Synonyms> (439)
N/A

>  <Target> (439)
HCV Protease

>  <Form> (439)
free base

>  <CAS> (439)
1258226-87-7

>  <URL> (439)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/03272413172D

 56 63  0  0  0  0  0  0  0  0999 V2000
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 39  8  1  6  0  0  0
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M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C40H43N7O7S

>  <MolWeight> (440)
765.87712

>  <Cat> (440)
S5404

>  <Name> (440)
Paritaprevir(ABT-450)

>  <Synonyms> (440)
N/A

>  <Target> (440)
HCV Protease

>  <Form> (440)
free base

>  <CAS> (440)
1216941-48-8

>  <URL> (440)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S4890 Bifendate.cdx
csChFnd80/03272413172D

 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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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C20H18O10

>  <MolWeight> (441)
418.35092

>  <Cat> (441)
S4890

>  <Name> (441)
Bifendate

>  <Synonyms> (441)
N/A

>  <Target> (441)
Reverse Transcriptase

>  <Form> (441)
free base

>  <CAS> (441)
73536-69-3

>  <URL> (441)
http://selleckchem.com/products/bifendate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C10H16N5O8P

>  <MolWeight> (442)
365.236501

>  <Cat> (442)
S5284

>  <Name> (442)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (442)
5'-Adenylic acid, 5'-AMP

>  <Target> (442)
AMPK

>  <Form> (442)
hydrate 

>  <CAS> (442)
18422-05-4

>  <URL> (442)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/03272413172D

 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
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    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  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> (443)
443

>  <Formula> (443)
C8H10NO6P

>  <MolWeight> (443)
247.141861

>  <Cat> (443)
S5311

>  <Name> (443)
Pyridoxal phosphate

>  <Synonyms> (443)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (443)
Vitamin

>  <Form> (443)
free base

>  <CAS> (443)
54-47-7

>  <URL> (443)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/03272413172D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  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
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C26H27N3O5S

>  <MolWeight> (444)
493.57468

>  <Cat> (444)
S5402

>  <Synonyms> (444)
N/A

>  <Target> (444)
HCV Protease

>  <Form> (444)
free base

>  <CAS> (444)
1132935-63-7

>  <URL> (444)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/03272413172D

 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
    6.0478    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0478    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    2.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.3707    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  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
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 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 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C21H29ClN2O5

>  <MolWeight> (445)
424.91836

>  <Cat> (445)
S5483

>  <Name> (445)
Tribenzagan Hydrochloride

>  <Synonyms> (445)
Tribenzagan Hydrochloride

>  <Target> (445)
Others

>  <Form> (445)
hydrochloride 

>  <CAS> (445)
554-92-7

>  <URL> (445)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/03272413172D

 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
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  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> (446)
446

>  <Formula> (446)
C12H22ClN

>  <MolWeight> (446)
215.76278

>  <Cat> (446)
S5484

>  <Name> (446)
Rimantadine Hydrochloride

>  <Synonyms> (446)
N/A

>  <Target> (446)
DNA/RNA Synthesis

>  <Form> (446)
hydrochloride 

>  <CAS> (446)
1501-84-4

>  <URL> (446)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/03272413172D

 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
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 10  5  1  1  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 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
 12 16  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 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> (447)
447

>  <Formula> (447)
C14H18N6O

>  <MolWeight> (447)
286.33232

>  <Cat> (447)
S5215

>  <Name> (447)
Abacavir

>  <Synonyms> (447)
N/A

>  <Target> (447)
Reverse Transcriptase

>  <Form> (447)
free base

>  <CAS> (447)
136470-78-5

>  <URL> (447)
http://selleckchem.com/products/abacavir.html

$$$$
S5246 Entecavir.cdx
csChFnd80/03272413172D

 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
    2.4017    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  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
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 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> (448)
448

>  <Formula> (448)
C12H15N5O3

>  <MolWeight> (448)
277.2792

>  <Cat> (448)
S5246

>  <Name> (448)
Entecavir

>  <Synonyms> (448)
N/A

>  <Target> (448)
Reverse Transcriptase

>  <Form> (448)
free base

>  <CAS> (448)
142217-69-4

>  <URL> (448)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/03272413172D

 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
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  2  1  0  0  0  0
 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
 12 11  1  0  0  0  0
 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
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C27H37N3O7S

>  <MolWeight> (449)
547.66358

>  <Cat> (449)
S5250

>  <Name> (449)
Darunavir

>  <Synonyms> (449)
TMC114

>  <Target> (449)
HIV Protease

>  <Form> (449)
free base

>  <CAS> (449)
206361-99-1

>  <URL> (449)
http://selleckchem.com/products/darunavir.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/03272413172D

 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
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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> (450)
450

>  <Formula> (450)
C10H15N5O5

>  <MolWeight> (450)
285.2566

>  <Cat> (450)
S5297

>  <Name> (450)
Vidarabine monohydrate

>  <Synonyms> (450)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (450)
DNA/RNA Synthesis

>  <Form> (450)
hydrate 

>  <CAS> (450)
24356-66-9

>  <URL> (450)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/03272413172D

 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> (451)
451

>  <Formula> (451)
C10H17N

>  <MolWeight> (451)
151.24868

>  <Cat> (451)
S5499

>  <Name> (451)
Amantadine

>  <Synonyms> (451)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (451)
Anti-infection

>  <Form> (451)
free base

>  <CAS> (451)
768-94-5

>  <URL> (451)
http://selleckchem.com/products/amantadine.html

$$$$
S3805 Stevioside.cdx
csChFnd80/03272413172D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8236   13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8387    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    5.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1511    9.7634    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 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 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 22  1  1  0  0  0
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 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
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 34  1  0  0  0  0
 28 35  1  6  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  6  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 38 45  1  1  0  0  0
 38 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
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 46 51  1  6  0  0  0
 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
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 15 55  1  0  0  0  0
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 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C38H60O18

>  <MolWeight> (452)
804.8722

>  <Cat> (452)
S3805

>  <Name> (452)
Stevioside

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
57817-89-7

>  <URL> (452)
http://selleckchem.com/products/stevioside.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/03272413172D

 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
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    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
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    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> (453)
453

>  <Formula> (453)
C8H6Cl2F3NO

>  <MolWeight> (453)
260.0405496

>  <Cat> (453)
S5423

>  <Name> (453)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (453)
N/A

>  <Target> (453)
Reverse Transcriptase

>  <Form> (453)
hydrochloride 

>  <CAS> (453)
173676-59-0

>  <URL> (453)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/03272413172D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   23.0400    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  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C23H36Cl3N3O3

>  <MolWeight> (454)
508.90924

>  <Cat> (454)
S5435

>  <Name> (454)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (454)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (454)
Others

>  <Form> (454)
dihydrochloride, dihydrate

>  <CAS> (454)
6151-30-0

>  <URL> (454)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/03272413172D

 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> (455)
455

>  <Formula> (455)
C21H20O12

>  <MolWeight> (455)
464.3763

>  <Cat> (455)
S5453

>  <Name> (455)
Hyperoside

>  <Synonyms> (455)
Hyperin, Quercetin 3-galactoside

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <CAS> (455)
482-36-0

>  <URL> (455)
http://selleckchem.com/products/hyperoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/03272413172D

 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
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    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
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   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
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   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C29H36O15

>  <MolWeight> (456)
624.58714

>  <Cat> (456)
S5458

>  <Name> (456)
Verbascoside

>  <Synonyms> (456)
Acteoside, Kusaginin

>  <Target> (456)
Immunology & Inflammation related

>  <Form> (456)
free base

>  <CAS> (456)
61276-17-3

>  <URL> (456)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715    6.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0753    8.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4855    6.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    8.8749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2416    9.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  1  0  0  0
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  3 26  1  1  0  0  0
  4  9  2  0  0  0  0
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 11  5  1  1  0  0  0
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  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C15H22O9

>  <MolWeight> (457)
346.32978

>  <Cat> (457)
S5459

>  <Name> (457)
Aucubin

>  <Synonyms> (457)
Rhinanthin

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
479-98-1

>  <URL> (457)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/03272413172D

 43 46  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
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 12  1  1  0  0  0  0
  1 28  1  6  0  0  0
  7  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 32  1  1  0  0  0
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  6  4  1  0  0  0  0
 17  5  1  0  0  0  0
  5 43  1  1  0  0  0
 15  6  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13  7  1  0  0  0  0
 21  8  2  0  0  0  0
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 16  9  1  0  0  0  0
 35  9  1  0  0  0  0
 36  9  1  0  0  0  0
 19 11  1  0  0  0  0
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 37 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 18 15  1  0  0  0  0
 16 31  1  6  0  0  0
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 33 26  1  0  0  0  0
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C32H50O8

>  <MolWeight> (458)
562.7346

>  <Cat> (458)
S5463

>  <Name> (458)
Curcurbitacin IIA

>  <Synonyms> (458)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (458)
Immunology & Inflammation related

>  <Form> (458)
free base

>  <CAS> (458)
58546-34-2

>  <URL> (458)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/03272413172D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C10H30Cl4N4

>  <MolWeight> (459)
348.184

>  <Cat> (459)
S5524

>  <Name> (459)
Spermine Tetrahydrochloride

>  <Synonyms> (459)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (459)
Others

>  <Form> (459)
tetrahydrochloride 

>  <CAS> (459)
306-67-2

>  <URL> (459)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/03272413172D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C24H26N4O5S

>  <MolWeight> (460)
482.55204

>  <Cat> (460)
S5552

>  <Name> (460)
Amenamevir

>  <Synonyms> (460)
ASP2151

>  <Form> (460)
free base

>  <CAS> (460)
841301-32-4

>  <URL> (460)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/03272413172D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C49H76O20

>  <MolWeight> (461)
985.11574

>  <Cat> (461)
S5554

>  <Name> (461)
Lanatoside C

>  <Synonyms> (461)
N/A

>  <Target> (461)
ATPase

>  <Form> (461)
free base

>  <CAS> (461)
17575-22-3

>  <URL> (461)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/03272413172D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C9H14ClN3O5

>  <MolWeight> (462)
279.67756

>  <Cat> (462)
S5582

>  <Name> (462)
Cytarabine hydrochloride

>  <Synonyms> (462)
N/A

>  <Target> (462)
DNA/RNA Synthesis

>  <Form> (462)
hydrochloride 

>  <CAS> (462)
69-74-9

>  <URL> (462)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/03272413172D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C10H16

>  <MolWeight> (463)
136.23404

>  <Cat> (463)
S5596

>  <Name> (463)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (463)
N/A

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <CAS> (463)
785-26-4

>  <URL> (463)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5630 L-lysine.cdx
csChFnd80/03272413172D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C6H14N2O2

>  <MolWeight> (464)
146.18756

>  <Cat> (464)
S5630

>  <Name> (464)
L-lysine

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
free base

>  <CAS> (464)
56-87-1

>  <URL> (464)
http://selleckchem.com/products/l-proline.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/03272413172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (465)
465

>  <Formula> (465)
C9H10N2O5

>  <MolWeight> (465)
226.1861

>  <Cat> (465)
S4984

>  <Name> (465)
2,2'-Cyclouridine

>  <Target> (465)
Others

>  <Form> (465)
free base

>  <CAS> (465)
3736-77-4

>  <URL> (465)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    7.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4657    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3135    4.2145    0.0000 Cl  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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  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
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C28H23ClF3N7O

>  <MolWeight> (466)
565.9767296

>  <Cat> (466)
S5205

>  <Name> (466)
Nilotinib hydrochloride

>  <Synonyms> (466)
AMN-107 HCl

>  <Target> (466)
Bcr-Abl

>  <Form> (466)
hydrochloride 

>  <CAS> (466)
923288-95-3

>  <URL> (466)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03272413172D

 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> (467)
467

>  <Formula> (467)
C23H28O8

>  <MolWeight> (467)
432.46362

>  <Cat> (467)
S5373

>  <Name> (467)
Pseudolaric Acid B

>  <Synonyms> (467)
N/A

>  <Target> (467)
p38

>  <Form> (467)
S5369

>  <CAS> (467)
82508-31-4 

>  <URL> (467)
http://selleckchem.com/products/.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/03272413172D

 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
 21 23  1  0  0  0  0
 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> (468)
468

>  <Formula> (468)
C23H24O4

>  <MolWeight> (468)
364.43426

>  <Cat> (468)
S5393

>  <Name> (468)
Cyclofenil

>  <Synonyms> (468)
F-6066; H-3452

>  <Target> (468)
estrogen receptor

>  <Form> (468)
free base

>  <CAS> (468)
2624-43-3

>  <URL> (468)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/03272413172D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   12.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3575   11.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   14.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   10.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   10.3813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9784    2.8006    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  1  6  0  0  0
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  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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 31 34  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
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 35 40  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C34H48N2O10S

>  <MolWeight> (469)
676.81732

>  <Cat> (469)
S5493

>  <Name> (469)
Atropine sulfate

>  <Synonyms> (469)
Sulfatropinol

>  <Target> (469)
Muscarinic AChR

>  <Form> (469)
sulfate 

>  <CAS> (469)
 55-48-1

>  <URL> (469)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/03272413172D

 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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.1999    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  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
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C10H7N3O4S

>  <MolWeight> (470)
265.24528

>  <Cat> (470)
S5394

>  <Name> (470)
 Tizoxanide

>  <Target> (470)
HCV Protease

>  <Form> (470)
free base

>  <CAS> (470)
173903-47-4

>  <URL> (470)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/03272413172D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    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
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
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 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
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 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C20H24Cl3N3O

>  <MolWeight> (471)
428.78306

>  <Cat> (471)
S5500

>  <Name> (471)
Amodiaquine hydrochloride

>  <Synonyms> (471)
N/A

>  <Target> (471)
HnMT

>  <Form> (471)
dihydrochloride 

>  <CAS> (471)
69-44-3

>  <URL> (471)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/03272413172D

 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
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    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
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    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.7853    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
  1  3  1  0  0  0  0
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  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
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  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> (472)
472

>  <Formula> (472)
C9H12N5NaO4

>  <MolWeight> (472)
277.21245

>  <Cat> (472)
S5065

>  <Name> (472)
Ganciclovir sodium

>  <Synonyms> (472)
N/A

>  <Target> (472)
others

>  <CAS> (472)
107910-75-8

>  <URL> (472)
http://selleckchem.com/products/.html

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/03272413172D

 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
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    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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 19 21  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C17H17NO4

>  <MolWeight> (473)
299.32118

>  <Cat> (473)
S9340

>  <Name> (473)
Bz-RS-ISer(3-Ph)-Ome

>  <Form> (473)
free base

>  <CAS> (473)
32981-85-4

$$$$
S9347 Allitol.cdx
csChFnd80/03272413172D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C6H14O6

>  <MolWeight> (474)
182.17176

>  <Cat> (474)
S9347

>  <Name> (474)
Allitol

>  <Form> (474)
free base

>  <CAS> (474)
488-44-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/03272413172D

 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
  1 19  1  6  0  0  0
  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> (475)
475

>  <Formula> (475)
C15H24N2O2

>  <MolWeight> (475)
264.36326

>  <Cat> (475)
S9384

>  <Name> (475)
Sophocarpine Monohydrate

>  <Form> (475)
free base

>  <CAS> (475)
 145572-44-7

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/03272413172D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C41H32O26

>  <MolWeight> (476)
940.67718

>  <Cat> (476)
S9399

>  <Name> (476)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (476)
free base

>  <CAS> (476)
14937-32-7

$$$$
S9443 Schisantherin B.cdx
csChFnd80/03272413172D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  4  3  1  0  0  0  0
 18 22  1  0  0  0  0
  3  1  1  0  0  0  0
 22 23  1  0  0  0  0
  8 14  1  0  0  0  0
 19 24  1  0  0  0  0
  8  9  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 24 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  1  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 15  1  0  0  0  0
 11 30  1  6  0  0  0
 13 31  1  1  0  0  0
  4  7  2  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
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 34 36  1  0  0  0  0
  8  7  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C28H34O9

>  <MolWeight> (477)
514.56416

>  <Cat> (477)
S9443

>  <Name> (477)
Schisantherin B

>  <Form> (477)
free base

>  <CAS> (477)
58546-55-7

$$$$

csChFnd80/03272413172D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   10.9195    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
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  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
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 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
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 17 14  1  0  0  0  0
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 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C14H22ClN3O2

>  <MolWeight> (478)
299.79638

>  <Cat> (478)
S5862

>  <Name> (478)
Metoclopramide

>  <Synonyms> (478)
N/A

>  <Target> (478)
Dopamine Receptor

>  <Form> (478)
Free Base

>  <CAS> (478)
364-62-5

>  <URL> (478)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5637    1.3939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4092    1.4002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 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
 15 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
  8 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
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C21H18F3N3O5

>  <MolWeight> (479)
449.3799296

>  <Cat> (479)
S5911

>  <Name> (479)
Bictegravir

>  <Synonyms> (479)
GS-9883

>  <Target> (479)
Integrase

>  <Form> (479)
Free Base

>  <CAS> (479)
1611493-60-7

>  <URL> (479)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/03272413172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  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
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C15H22O

>  <MolWeight> (480)
218.33458

>  <Cat> (480)
S5928

>  <Name> (480)
Zerumbone

>  <Synonyms> (480)
N/A

>  <Target> (480)
Others

>  <Form> (480)
Free Base

>  <CAS> (480)
471-05-6

>  <URL> (480)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C19H33NO2

>  <MolWeight> (481)
307.47082

>  <Cat> (481)
S5950

>  <Name> (481)
Fingolimod

>  <Form> (481)
Free Base

>  <CAS> (481)
162359-55-9

$$$$

csChFnd80/03272413172D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
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 25 32  1  0  0  0  0
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 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C28H30FN3O4

>  <MolWeight> (482)
491.5539032

>  <Cat> (482)
S8723

>  <Name> (482)
ABBV-744

>  <Synonyms> (482)
N/A

>  <Target> (482)
Epigenetic Reader Do

>  <Form> (482)
Free Base

>  <CAS> (482)
2138861-99-9

>  <URL> (482)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   10.4936    8.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9262    9.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  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
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C20H16N4O

>  <MolWeight> (483)
328.36724

>  <Cat> (483)
S8729

>  <Name> (483)
AZ32

>  <Synonyms> (483)
N/A

>  <Target> (483)
ATM/ATR

>  <Form> (483)
Free Base

>  <CAS> (483)
No CAS

>  <URL> (483)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    3.5544    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  3 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 15  1  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C17H22N4O3S2

>  <MolWeight> (484)
394.51158

>  <Cat> (484)
S8750

>  <Name> (484)
NGI-1(ML414)

>  <Synonyms> (484)
N/A

>  <Target> (484)
Others

>  <Form> (484)
Free Base

>  <CAS> (484)
790702-57-7

>  <URL> (484)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/03272413172D

 30 31  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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> (485)
485

>  <Formula> (485)
C23H24ClF2NO3

>  <MolWeight> (485)
435.8913664

>  <Cat> (485)
S8756

>  <Name> (485)
XRK3F2

>  <Synonyms> (485)
N/A

>  <Target> (485)
Others

>  <Form> (485)
Free Base

>  <CAS> (485)
No CAS

>  <URL> (485)
http://www.selleckchem.com/products/xrk3f2.html

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/03272413172D

 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
    6.3000    3.6373    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
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    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
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    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
    9.4098    3.0706    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 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
  8 17  2  0  0  0  0
  2 17  1  0  0  0  0
  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> (486)
486

>  <Formula> (486)
C18H14O3

>  <MolWeight> (486)
278.30196

>  <Cat> (486)
S9020

>  <Name> (486)
Dihydrotanshinone I

>  <Form> (486)
free base

>  <CAS> (486)
87205-99-0

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/03272413172D

 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
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C25H24O12

>  <MolWeight> (487)
516.45086

>  <Cat> (487)
S9034

>  <Name> (487)
Isochlorogenic acid C

>  <Form> (487)
free base

>  <CAS> (487)
57378-72-0

$$$$
S9049 Parishin A.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C45H56O25

>  <MolWeight> (488)
996.91114

>  <Cat> (488)
S9049

>  <Name> (488)
Parishin A

>  <Form> (488)
free base

>  <CAS> (488)
62499-28-9

$$$$
S9063 Harringtonine.cdx
csChFnd80/03272413172D

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M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C28H37NO9

>  <MolWeight> (489)
531.59468

>  <Cat> (489)
S9063

>  <Name> (489)
Harringtonine

>  <Form> (489)
free base

>  <CAS> (489)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/03272413172D

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   10.9113   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1194   14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0  0  0  0
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 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
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  8  4  1  0  0  0  0
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M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C21H24O10

>  <MolWeight> (490)
436.40926

>  <Cat> (490)
S9064

>  <Name> (490)
Trilobatin

>  <CAS> (490)
4192-90-9

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C20H20ClNO4

>  <MolWeight> (491)
373.8301

>  <Cat> (491)
S9069

>  <Name> (491)
Jatrorrhizine chloride

>  <CAS> (491)
6681-15-8

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C21H22O5

>  <MolWeight> (492)
354.39638

>  <Cat> (492)
S9070

>  <Name> (492)
Isoxanthohumol

>  <Form> (492)
free base

>  <CAS> (492)
70872-29-6

$$$$
S9078 Epigoitrin.cdx
csChFnd80/03272413172D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C5H7NOS

>  <MolWeight> (493)
129.18018

>  <Cat> (493)
S9078

>  <Name> (493)
Epigoitrin

>  <Form> (493)
free base

>  <CAS> (493)
1072-93-1

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/03272413172D

 78 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
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>  <MolWeight> (494)
1079.2685

>  <Cat> (494)
S9079

>  <Name> (494)
Ginsenoside Rb2

>  <Form> (494)
free base

>  <CAS> (494)
11021-13-9

$$$$
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M  END
>  <Mol_ID> (495)
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>  <Formula> (495)
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>  <MolWeight> (495)
1221.37794

>  <Cat> (495)
S9081

>  <Name> (495)
Anemoside B4

>  <CAS> (495)
129741-57-7

$$$$
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>  <Formula> (500)
C15H12O6

>  <MolWeight> (500)
288.25218

>  <Cat> (500)
S9123

>  <Name> (500)
Eriodictyol

>  <Form> (500)
free base

>  <CAS> (500)
552-58-9

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    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
   16.9741    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
   18.1865    2.8000    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
    2.4249    2.1000    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
   19.3990    2.1000    0.0000 C   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
    1.2124    2.8000    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
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 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
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C22H18O12

>  <MolWeight> (501)
474.37112

>  <Cat> (501)
S9133

>  <Name> (501)
Chicoric acid

>  <Form> (501)
free base

>  <CAS> (501)
70831-56-0

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (502)
502

>  <Formula> (502)
C16H18O9

>  <MolWeight> (502)
354.30872

>  <Cat> (502)
S9136

>  <Name> (502)
Neochlorogenic acid

>  <Form> (502)
free base

>  <CAS> (502)
906-33-2

$$$$
S9154 Chelidonine.cdx
csChFnd80/03272413172D

 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> (503)
503

>  <Formula> (503)
C20H19NO5

>  <MolWeight> (503)
353.36856

>  <Cat> (503)
S9154

>  <Name> (503)
Chelidonine

>  <Form> (503)
free base

>  <CAS> (503)
476-32-4

$$$$
S9204 Oroxylin A.cdx
csChFnd80/03272413172D

 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> (504)
504

>  <Formula> (504)
C16H12O5

>  <MolWeight> (504)
284.26348

>  <Cat> (504)
S9204

>  <Name> (504)
Oroxylin A

>  <Form> (504)
free base

>  <CAS> (504)
480-11-5

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/03272413172D

 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
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M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C42H60K2O16

>  <MolWeight> (505)
899.1128

>  <Cat> (505)
S9222

>  <Name> (505)
Dipotassium glycyrrhizinate

>  <Form> (505)
free base

>  <CAS> (505)
68797-35-3

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/03272413172D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C28H36O10

>  <MolWeight> (506)
532.57944

>  <Cat> (506)
S9224

>  <Name> (506)
Dehydroandrographolide Succinate

>  <Form> (506)
free base

>  <CAS> (506)
786593-06-4

$$$$
S9228 Schisandrin C.cdx
csChFnd80/03272413172D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.5768    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9252    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C22H24O6

>  <MolWeight> (507)
384.42236

>  <Cat> (507)
S9228

>  <Name> (507)
Schisandrin C

>  <Form> (507)
free base

>  <CAS> (507)
61301-33-5

$$$$
S9252 Corydaline.cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2934    4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C22H27NO4

>  <MolWeight> (508)
369.45408

>  <Cat> (508)
S9252

>  <Name> (508)
Corydaline

>  <Form> (508)
free base

>  <CAS> (508)
518-69-4

$$$$
S9255 Isoscopoletin.cdx
csChFnd80/03272413172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C10H8O4

>  <MolWeight> (509)
192.16812

>  <Cat> (509)
S9255

>  <Name> (509)
Isoscopoletin

>  <Form> (509)
free base

>  <CAS> (509)
776-86-3

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4334    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    4.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2891    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    5.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    4.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0822    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  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 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C18H18O6

>  <MolWeight> (510)
330.33192

>  <Cat> (510)
S9257

>  <Name> (510)
Acetylshikonin

>  <Form> (510)
free base

>  <CAS> (510)
24502-78-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/03272413172D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6371    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    8.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3492    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (511)
511

>  <Formula> (511)
C27H22O12

>  <MolWeight> (511)
538.45638

>  <Cat> (511)
S9259

>  <Name> (511)
Lithospermic acid

>  <Form> (511)
free base

>  <CAS> (511)
28831-65-4

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/03272413172D

 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> (512)
512

>  <Formula> (512)
C25H24O12

>  <MolWeight> (512)
516.45086

>  <Cat> (512)
S9274

>  <Name> (512)
Isochlorogenic acid B

>  <Form> (512)
free base

>  <CAS> (512)
14534-61-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/03272413172D

 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
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free base

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2450-53-5

$$$$
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csChFnd80/03272413172D

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>  <Mol_ID> (514)
514

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Genkwanin

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free base

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437-64-9

$$$$
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csChFnd80/03272413172D

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>  <Mol_ID> (515)
515

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C19H18O8

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>  <Cat> (515)
S9288

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Casticin

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free base

>  <CAS> (515)
479-91-4

$$$$
S9301 Verbenalin.cdx
csChFnd80/03272413172D

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>  <Mol_ID> (516)
516

>  <Formula> (516)
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>  <MolWeight> (516)
388.36646

>  <Cat> (516)
S9301

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free base

>  <CAS> (516)
548-37-8

$$$$
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csChFnd80/03272413172D

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 31 27  2  0  0  0  0
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 15 14  1  6  0  0  0
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  8  7  1  1  0  0  0
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 31 34  1  0  0  0  0
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 16 48  1  6  0  0  0
  5  6  1  0  0  0  0
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 24 49  1  6  0  0  0
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M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C42H68O13

>  <MolWeight> (517)
780.98152

>  <Cat> (517)
S9303

>  <Name> (517)
Saikosaponin B2

>  <Form> (517)
free base

>  <CAS> (517)
58316-41-9

$$$$
S9311 Germacrone.cdx
csChFnd80/03272413172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4370    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C15H22O

>  <MolWeight> (518)
218.33458

>  <Cat> (518)
S9311

>  <Name> (518)
Germacrone

>  <Form> (518)
free base

>  <CAS> (518)
6902-91-6

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/03272413172D

 34 35  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
    4.8497    2.1000    0.0000 N   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    4.2000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  2  0  0  0  0
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  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C22H30Cl2N10

>  <MolWeight> (519)
505.4466

>  <Cat> (519)
S5397

>  <Name> (519)
Chlorhexidine

>  <Target> (519)
Bacterial

>  <Form> (519)
free base

>  <CAS> (519)
55-56-1

>  <URL> (519)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   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
    7.2746    2.8000    0.0000 N   0  3  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
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    6.0622    2.1000    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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  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
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 10 15  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C20H18NO4+

>  <MolWeight> (520)
336.36122

>  <Cat> (520)
S9046

>  <Name> (520)
Berberine

>  <Form> (520)
free base

>  <CAS> (520)
2086-83-1

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/03272413172D

 48 52  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2099    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5521    8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898    9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  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
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2707    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   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
   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
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  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  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 13  1  1  1  0  0  0
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 19 45  1  6  0  0  0
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 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C36H62O8

>  <MolWeight> (521)
622.87268

>  <Cat> (521)
S9036

>  <Name> (521)
(20R)Ginsenoside Rh2

>  <Form> (521)
free base

>  <CAS> (521)
112246-15-8

$$$$
S9010 Bevirimat.cdx
csChFnd80/03272413172D

 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
   15.8120    5.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.1204    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    4.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2119    6.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998    7.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3403    5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    3.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2119    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    3.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9700    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5527    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1975    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3781    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    4.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    6.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072    2.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    0.8206    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 43  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
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 17 20  1  0  0  0  0
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 20 45  1  6  0  0  0
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 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C36H56O6

>  <MolWeight> (522)
584.82624

>  <Cat> (522)
S9010

>  <Name> (522)
Bevirimat

>  <Form> (522)
free base

>  <CAS> (522)
174022-42-5

$$$$
S9018 Luteoloside.cdx
csChFnd80/03272413172D

 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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   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
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    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  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 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C21H20O11

>  <MolWeight> (523)
448.3769

>  <Cat> (523)
S9018

>  <Name> (523)
Luteoloside

>  <Form> (523)
free base

>  <CAS> (523)
1268798

$$$$
S9040 Maslinic acid.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    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  1  0  0  0  0
  1  5  1  1  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C30H48O4

>  <MolWeight> (524)
472.69972

>  <Cat> (524)
S9040

>  <Name> (524)
Maslinic acid

>  <Form> (524)
free base

>  <CAS> (524)
4373-41-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/03272413172D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  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  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C3H9NO3

>  <MolWeight> (525)
107.10846

>  <Cat> (525)
S5625

>  <Name> (525)
Ammonium lactate

>  <Target> (525)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (525)
free base

>  <CAS> (525)
515-98-0

>  <URL> (525)
http://selleckchem.com/products/.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/03272413172D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    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
  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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C10H18O4

>  <MolWeight> (526)
202.24752

>  <Cat> (526)
S5732

>  <Name> (526)
Sebacic acid

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
111-20-6

>  <URL> (526)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    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
    6.0622    4.9000    0.0000 O   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
    3.6373    2.1000    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    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
    2.4249    2.8000    0.0000 C   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
    7.2746    2.8000    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
    1.2124    4.9000    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
    2.4249    0.0000    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    4.2000    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
    9.6995    7.0000    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
    0.0000    4.2000    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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  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
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C18H16O5

>  <MolWeight> (527)
312.31664

>  <Cat> (527)
S9328

>  <Name> (527)
5,6,7-Trimethoxyflavone

>  <Form> (527)
free base

>  <CAS> (527)
973-67-1

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/03272413172D

 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
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C11H12O4

>  <MolWeight> (528)
208.21058

>  <Cat> (528)
S9341

>  <Name> (528)
3,4-Dimethoxycinnamic acid

>  <Form> (528)
free base

>  <CAS> (528)
2316-26-9

$$$$
S9344 DL-Methionine.cdx
csChFnd80/03272413172D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  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
    3.6373    2.1000    0.0000 C   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
    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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  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  2  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
M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C5H11NO2S

>  <MolWeight> (529)
149.21134

>  <Cat> (529)
S9344

>  <Name> (529)
DL-Methionine

>  <Form> (529)
free base

>  <CAS> (529)
59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/03272413172D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    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  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 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
M  END
>  <Mol_ID> (530)
530

>  <Formula> (530)
C15H22O5

>  <MolWeight> (530)
282.33218

>  <Cat> (530)
S9338

>  <Name> (530)
Octyl gallate

>  <Form> (530)
free base

>  <CAS> (530)
1034-01-1

$$$$
S5652 Elbasvir.cdx
csChFnd80/03272413172D

 67 75  0  0  0  0  0  0  0  0999 V2000
    7.0473    6.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    7.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    9.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   10.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    8.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    7.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    8.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    7.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    7.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    3.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    5.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    6.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    6.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    9.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    7.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    5.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6247    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211    6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466    8.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2360    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9876    5.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5895    5.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C49H55N9O7

>  <MolWeight> (531)
882.0171

>  <Cat> (531)
S5652

>  <Name> (531)
Elbasvir

>  <Synonyms> (531)
MK8742

>  <Target> (531)
HCV Protease

>  <Form> (531)
free base

>  <CAS> (531)
1370468-36-2

>  <URL> (531)
http://selleckchem.com/products/elbasvir.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C21H20FN3O6S

>  <MolWeight> (532)
461.4634032

>  <Cat> (532)
S2071

>  <Name> (532)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (532)
N/A

>  <Target> (532)
Others

>  <Form> (532)
Free Base

>  <CAS> (532)
123447-62-1

>  <URL> (532)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/03272413172D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (533)
533

>  <Formula> (533)
C20H34AuO9PS

>  <MolWeight> (533)
678.483871

>  <Cat> (533)
S4307

>  <Name> (533)
Auranofin

>  <Synonyms> (533)
SKF39162

>  <Target> (533)
Others

>  <Form> (533)
Free Base

>  <CAS> (533)
34031-32-8

>  <URL> (533)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (534)
534

>  <Formula> (534)
C14H14O3

>  <MolWeight> (534)
230.25916

>  <Cat> (534)
S5177

>  <Name> (534)
Naproxen

>  <Synonyms> (534)
N/A

>  <Target> (534)
COX

>  <Form> (534)
Free Base

>  <CAS> (534)
22204-53-1

>  <URL> (534)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/03272413172D

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    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (535)
535

>  <Formula> (535)
C15H14O3

>  <MolWeight> (535)
242.26986

>  <Cat> (535)
S5684

>  <Name> (535)
Lapachol

>  <Synonyms> (535)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (535)
Anti-infection

>  <Form> (535)
Free Base

>  <CAS> (535)
84-79-7

>  <URL> (535)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/03272413172D

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 19 24  1  0  0  0  0
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 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
 52 53  2  0  0  0  0
 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
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M  END
>  <Mol_ID> (536)
536

>  <Formula> (536)
C38H46F4N6O9S

>  <MolWeight> (536)
838.8652528

>  <Cat> (536)
S5720

>  <Name> (536)
Glecaprevir

>  <Synonyms> (536)
N/A

>  <Target> (536)
HCV Protease

>  <Form> (536)
Free Base

>  <CAS> (536)
1365970-03-1

>  <URL> (536)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/03272413172D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (537)
537

>  <Formula> (537)
C19H24N2O

>  <MolWeight> (537)
296.40666

>  <Cat> (537)
S5740

>  <Name> (537)
Palonosetron

>  <Synonyms> (537)
RS25259, RS 25259 197

>  <Target> (537)
5-HT Receptor

>  <Form> (537)
Free Base

>  <CAS> (537)
135729-61-2 

>  <URL> (537)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C16H20N7O6PS

>  <MolWeight> (538)
469.412061

>  <Cat> (538)
S5754

>  <Name> (538)
Baricitinib phosphate

>  <Synonyms> (538)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (538)
JAK

>  <Form> (538)
phosphate

>  <CAS> (538)
1187595-84-1

>  <URL> (538)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/03272413172D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.9076    6.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.7970    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 31 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 30 32  1  0  0  0  0
 25 29  1  0  0  0  0
 10 23  1  0  0  0  0
 10  9  1  6  0  0  0
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C35H36ClNO3S

>  <MolWeight> (539)
586.18324

>  <Cat> (539)
S5783

>  <Name> (539)
Montelukast

>  <Synonyms> (539)
N/A

>  <Target> (539)
LTR

>  <Form> (539)
Free Base

>  <CAS> (539)
158966-92-8

>  <URL> (539)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 11  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C25H29N3O3

>  <MolWeight> (540)
419.51606

>  <Cat> (540)
S5819

>  <Name> (540)
MRE-269(ACT-333679) 

>  <Synonyms> (540)
N/A

>  <Target> (540)
Immunology & Inflamm

>  <Form> (540)
Free Base

>  <CAS> (540)
475085-57-5

>  <URL> (540)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  6  0  0  0
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  8 10  1  1  0  0  0
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 12 13  1  0  0  0  0
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 13 20  1  0  0  0  0
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 12  1  1  1  0  0  0
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M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C17H26O11

>  <MolWeight> (541)
406.38174

>  <Cat> (541)
S9474

>  <Name> (541)
Acetylharpagide

>  <Synonyms> (541)
N/A

>  <Target> (541)
Immunology & Inflamm

>  <Form> (541)
Free Base

>  <CAS> (541)
6926-14-3

>  <URL> (541)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/03272413172D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  1  0  0  0
  6  3  1  0  0  0  0
  3 16  1  6  0  0  0
 11 17  1  6  0  0  0
  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
 11  1  1  0  0  0  0
  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
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 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C16H25NO2

>  <MolWeight> (542)
263.3752

>  <Cat> (542)
S9476

>  <Name> (542)
Dendrobine

>  <Form> (542)
Free Base

>  <CAS> (542)
2115-91-5

$$$$

csChFnd80/03272413172D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4199    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 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
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 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> (543)
543

>  <Formula> (543)
C30H46O3

>  <MolWeight> (543)
454.68444

>  <Cat> (543)
S9505

>  <Name> (543)
Oleanonic Acid

>  <Synonyms> (543)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <CAS> (543)
17990-42-0

>  <URL> (543)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/03272413172D

 50 53  0  0  0  0  0  0  0  0999 V2000
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   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C36H49N5O8S

>  <MolWeight> (544)
711.86796

>  <Cat> (544)
S9567

>  <Name> (544)
Indinavir Sulfate

>  <Synonyms> (544)
Crixivan, L-735524, MK-639

>  <Target> (544)
HIV Protease

>  <Form> (544)
Sulfate

>  <CAS> (544)
157810-81-6

>  <URL> (544)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
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    6.0622    2.1000    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
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    0.0000    4.2000    0.0000 C   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
    9.6995    1.4000    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
  4  8  1  0  0  0  0
  5  9  2  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
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C12H18O

>  <MolWeight> (545)
178.27072

>  <Cat> (545)
S6173

>  <Name> (545)
Amylmetacresol

>  <Synonyms> (545)
N/A

>  <Target> (545)
Anti-infection

>  <Form> (545)
free base

>  <CAS> (545)
1300-94-3

>  <URL> (545)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/03272413172D

 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> (546)
546

>  <Formula> (546)
C7H6Cl2O

>  <MolWeight> (546)
177.02794

>  <Cat> (546)
S6067

>  <Name> (546)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (546)
N/A

>  <Target> (546)
Anti-infection

>  <Form> (546)
free base

>  <CAS> (546)
1777-82-8

>  <URL> (546)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/03272413172D

 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
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (547)
547

>  <Formula> (547)
C8H10NO6PR

>  <MolWeight> (547)
247.141861

>  <Cat> (547)
S6115

>  <Name> (547)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (547)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (547)
Others

>  <Form> (547)
hydrate

>  <CAS> (547)
853645-22-4

>  <URL> (547)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/03272413172D

  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> (548)
548

>  <Formula> (548)
C6H5NO2

>  <MolWeight> (548)
123.1094

>  <Cat> (548)
S6249

>  <Name> (548)
Picolinic acid (PCL 016)

>  <Synonyms> (548)
N/A

>  <Target> (548)
Immunology & Inflamm

>  <Form> (548)
free base

>  <CAS> (548)
98-98-6

>  <URL> (548)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/03272413172D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   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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    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  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
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    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645    8.6760    0.0000 R   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  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  1  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C27H30O16R

>  <MolWeight> (549)
610.5175

>  <Cat> (549)
S6264

>  <Name> (549)
Rutin hydrate

>  <Synonyms> (549)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <CAS> (549)
207671-50-9

>  <URL> (549)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/03272413172D

 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> (550)
550

>  <Formula> (550)
C10H16

>  <MolWeight> (550)
136.23404

>  <Cat> (550)
S6275

>  <Name> (550)
(?)-¦Â-Pinene

>  <Synonyms> (550)
Nopinene

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
18172-67-3

>  <URL> (550)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/03272413172D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  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
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C26H38Cl2N10O4

>  <MolWeight> (551)
625.55052

>  <Cat> (551)
S6288

>  <Name> (551)
Chlorhexidine diacetate

>  <Synonyms> (551)
Hibitane diacetate

>  <Target> (551)
Anti-infection

>  <Form> (551)
diacetate

>  <CAS> (551)
56-95-1

>  <URL> (551)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/03272413172D

 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
   10.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0000    9.6995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2264    9.7429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  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
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
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 43 45  1  0  0  0  0
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 47 48  1  0  0  0  0
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 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C28H17N5Na4O14S4

>  <MolWeight> (552)
867.67876

>  <Cat> (552)
S6339

>  <Name> (552)
Black PN

>  <Synonyms> (552)
Brilliant Black BN

>  <Target> (552)
Others

>  <Form> (552)
free base

>  <CAS> (552)
2519-30-4

>  <URL> (552)
http://www.selleck.cn/products/black-pn.html

$$$$

csChFnd80/03272413172D

 21 22  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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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 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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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C13H8Cl2N2O4

>  <MolWeight> (553)
327.11962

>  <Cat> (553)
S3030

>  <Name> (553)
Niclosamide

>  <Synonyms> (553)
Niclocide

>  <Target> (553)
STAT

>  <Form> (553)
Free Base

>  <CAS> (553)
50-65-7

>  <URL> (553)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
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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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  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> (554)
554

>  <Formula> (554)
C20H18F2N3NaO5

>  <MolWeight> (554)
441.3605964

>  <Cat> (554)
S4642

>  <Name> (554)
Dolutegravir Sodium

>  <Synonyms> (554)
GSK-1349572A

>  <Target> (554)
Integrase

>  <Form> (554)
Sodium

>  <CAS> (554)
1051375-19-9

>  <URL> (554)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/03272413172D

 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
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   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (555)
555

>  <Formula> (555)
C21H25ClN2O3

>  <MolWeight> (555)
388.8878

>  <Cat> (555)
S5940

>  <Name> (555)
Bepotastine

>  <Synonyms> (555)
N/A

>  <Target> (555)
Histamine Receptor

>  <Form> (555)
Free Base

>  <CAS> (555)
125602-71-3

>  <URL> (555)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 11 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C14H20Br2N2

>  <MolWeight> (556)
376.13

>  <Cat> (556)
S5943

>  <Name> (556)
Bromhexine

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <CAS> (556)
3572-43-8

>  <URL> (556)
http://www.selleck.cn/products/bromhexine.html

$$$$

csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    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  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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   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
    6.0622    2.1000    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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  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
    7.2746    0.0000    0.0000 C   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
   10.9119    2.1000    0.0000 N   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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    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  2  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 11  2  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
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  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
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C20H22ClN3O

>  <MolWeight> (557)
355.86118

>  <Cat> (557)
S5948

>  <Name> (557)
Amodiaquine

>  <Synonyms> (557)
N/A

>  <Target> (557)
Anti-infection

>  <Form> (557)
Free Base

>  <CAS> (557)
86-42-0

>  <URL> (557)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/03272413172D

 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> (558)
558

>  <Formula> (558)
C12H19Cl2NO

>  <MolWeight> (558)
264.19136

>  <Cat> (558)
S6407

>  <Name> (558)
Tulobuterol hydrochloride

>  <Synonyms> (558)
N/A

>  <Target> (558)
Adrenergic Receptor

>  <Form> (558)
hydrochloride

>  <CAS> (558)
56776-01-3

>  <URL> (558)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/03272413172D

 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> (559)
559

>  <Formula> (559)
C18H27NO3

>  <MolWeight> (559)
305.41188

>  <Cat> (559)
S6409

>  <Name> (559)
Zucapsaicin

>  <Synonyms> (559)
N/A

>  <Target> (559)
TRPV

>  <Form> (559)
Free Base

>  <CAS> (559)
25775-90-0

>  <URL> (559)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/03272413172D

 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
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (560)
560

>  <Formula> (560)
C19H20ClN3

>  <MolWeight> (560)
325.8352

>  <Cat> (560)
S6410

>  <Name> (560)
Clemizole

>  <Synonyms> (560)
N/A

>  <Target> (560)
Histamine Receptor

>  <Form> (560)
Free Base

>  <CAS> (560)
442-52-4

>  <URL> (560)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/03272413172D

 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
   10.3994    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6375    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  7  2  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
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12  9  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  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
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C25H35N3O2

>  <MolWeight> (561)
409.5643

>  <Cat> (561)
S6418

>  <Name> (561)
PF 429242

>  <Synonyms> (561)
N/A

>  <Target> (561)
S1P Receptor

>  <Form> (561)
Free Base

>  <CAS> (561)
947303-87-9

>  <URL> (561)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4280    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7280    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C23H32N6O6S2

>  <MolWeight> (562)
552.66678

>  <Cat> (562)
S6452

>  <Name> (562)
Delavirdine (mesylate)

>  <Synonyms> (562)
N/A

>  <Target> (562)
Reverse Transcriptas

>  <Form> (562)
mesylate

>  <CAS> (562)
147221-93-0

>  <URL> (562)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C19H18O9

>  <MolWeight> (563)
390.34082

>  <Cat> (563)
S6453

>  <Name> (563)
Bicyclol 

>  <Synonyms> (563)
SY-801

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <CAS> (563)
118159-48-1

>  <URL> (563)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C22H16F4N4OS

>  <MolWeight> (564)
460.4472528

>  <Cat> (564)
S8793

>  <Name> (564)
ULK-101

>  <Synonyms> (564)
N/A

>  <Target> (564)
Autophagy

>  <Form> (564)
Free Base

>  <CAS> (564)
no cas

>  <URL> (564)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/03272413172D

 41 46  0  0  0  0  0  0  0  0999 V2000
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 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 21 29  1  0  0  0  0
  6 30  2  0  0  0  0
  5 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
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 10 38  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
  8 41  1  1  0  0  0
M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C27H23F2N3O7S

>  <MolWeight> (565)
571.5492264

>  <Cat> (565)
S5952

>  <Name> (565)
Baloxavir marboxil

>  <Synonyms> (565)
N/A

>  <Target> (565)
Anti-infection

>  <Form> (565)
free base

>  <CAS> (565)
1985606-14-1

>  <URL> (565)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   13.3009    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0382    3.6559    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  2  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
  2  7  2  0  0  0  0
  1  8  3  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  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 16  1  0  0  0  0
 10 20  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
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 24  1  0  0  0  0
 15 21  1  0  0  0  0
  9 11  1  0  0  0  0
  6  9  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C17H11ClF3N5O3

>  <MolWeight> (566)
425.7491496

>  <Cat> (566)
S6492

>  <Name> (566)
Doravirine (MK-1439)

>  <Synonyms> (566)
N/A

>  <Target> (566)
Reverse Transcriptas

>  <Form> (566)
free base

>  <CAS> (566)
1338225-97-0

>  <URL> (566)
http://www.selleck.cn/products/doravirine-mk-1439.html

$$$$

csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  3  0  0  0  0
 10 15  1  0  0  0  0
 12 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  2  0  0  0  0
 19 21  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> (567)
567

>  <Formula> (567)
C19H18N2O3

>  <MolWeight> (567)
322.35782

>  <Cat> (567)
S6525

>  <Name> (567)
AG 555

>  <Synonyms> (567)
Tyrphostin B46

>  <Target> (567)
EGFR

>  <Form> (567)
free base

>  <CAS> (567)
133550-34-2

>  <URL> (567)
http://www.selleck.cn/products/ag555.html

$$$$

csChFnd80/03272413172D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
  6 24  1  6  0  0  0
 12 25  1  6  0  0  0
 18 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
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 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 14 34  1  0  0  0  0
 19 35  1  6  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C26H34O8

>  <MolWeight> (568)
474.54336

>  <Cat> (568)
S6588

>  <Name> (568)
Methylprednisolone hemisuccinate

>  <Synonyms> (568)
N/A

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
2921-57-5

>  <URL> (568)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C29H28F4N4O4

>  <MolWeight> (569)
572.5506328

>  <Cat> (569)
S8873

>  <Name> (569)
Letermovir(AIC246)

>  <Synonyms> (569)
N/A

>  <Target> (569)
Anti-infection

>  <Form> (569)
free base

>  <CAS> (569)
917389-32-3

>  <URL> (569)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 14 18  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C21H24F3N3S

>  <MolWeight> (570)
407.4955696

>  <Cat> (570)
S5856

>  <Name> (570)
Trifluoperazine

>  <Synonyms> (570)
NSC-17474, RP-7623, SKF-5019

>  <Target> (570)
Dopamine Receptor

>  <Form> (570)
Free Base

>  <CAS> (570)
117-89-5

>  <URL> (570)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/03272413172D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C25H34CaN3O9PS

>  <MolWeight> (571)
623.668921

>  <Cat> (571)
S6581

>  <Name> (571)
Fosamprenavir calcium salt

>  <Synonyms> (571)
N/A

>  <Target> (571)
HIV Protease

>  <Form> (571)
Calcium salt

>  <CAS> (571)
226700-81-8

>  <URL> (571)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/03272413172D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C26H33NaO8

>  <MolWeight> (572)
496.52519

>  <Cat> (572)
S6593

>  <Name> (572)
Methylprednisolone sodium succinate

>  <Synonyms> (572)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (572)
Immunology & Inflamm

>  <Form> (572)
Sodium succinate

>  <CAS> (572)
2375/3/3

>  <URL> (572)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C19H17N7O3

>  <MolWeight> (573)
391.38338

>  <Cat> (573)
S6616

>  <Name> (573)
ETC-159

>  <Synonyms> (573)
ETC-1922159

>  <Target> (573)
Wnt/beta-catenin

>  <Form> (573)
Free Base

>  <CAS> (573)
1638250-96-0

>  <URL> (573)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C24H23N7O4

>  <MolWeight> (574)
473.48392

>  <Cat> (574)
S6625

>  <Name> (574)
Temsavir (BMS-626529)

>  <Synonyms> (574)
N/A

>  <Target> (574)
HIV Protease

>  <Form> (574)
Free Base

>  <CAS> (574)
701213-36-7

>  <URL> (574)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/03272413172D

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  2  5  2  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C23H15F2NO2

>  <MolWeight> (575)
375.3675064

>  <Cat> (575)
S6626

>  <Name> (575)
Brequinar

>  <Synonyms> (575)
NSC 368390, DuP-785

>  <Target> (575)
Dehydrogenase

>  <Form> (575)
Free Base

>  <CAS> (575)
96187-53-0

>  <URL> (575)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/03272413172D

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  2  1  1  0  0  0  0
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 11  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  8  3  1  0  0  0  0
  4  7  2  0  0  0  0
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 15  5  2  0  0  0  0
  6 12  1  0  0  0  0
 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
 17  9  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C10H14N5O4P

>  <MolWeight> (576)
299.223021

>  <Cat> (576)
S6729

>  <Name> (576)
Besifovir

>  <Synonyms> (576)
N/A

>  <Target> (576)
Anti-infection

>  <Form> (576)
Free Base

>  <CAS> (576)
441785-25-7

>  <URL> (576)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C19H13F5N6

>  <MolWeight> (577)
420.338736

>  <Cat> (577)
S8820

>  <Name> (577)
PTC596

>  <Synonyms> (577)
N/A

>  <Target> (577)
BMI-1

>  <Form> (577)
Free Base

>  <CAS> (577)
1610964-64-1

>  <URL> (577)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C13H9NOSe

>  <MolWeight> (578)
274.17666

>  <Cat> (578)
S6676

>  <Name> (578)
Ebselen

>  <Synonyms> (578)
DR 3305,SPI-1005,PZ-51

>  <Target> (578)
Anti-infection

>  <Form> (578)
Free Base

>  <CAS> (578)
60940-34-3

>  <URL> (578)
http://www.selleck.cn/products/ebselen.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C23H24N4O6

>  <MolWeight> (579)
452.45986

>  <Cat> (579)
S6689

>  <Name> (579)
Merimepodib

>  <Synonyms> (579)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (579)
Dehydrogenase

>  <Form> (579)
Free Base

>  <CAS> (579)
198821-22-6

>  <URL> (579)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C48H28O30

>  <MolWeight> (580)
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>  <Cat> (580)
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Punicalagin

>  <Synonyms> (580)
N/A

>  <Target> (580)
Immunology & Inflammation related

>  <Form> (580)
Free Base

>  <CAS> (580)
65995-63-3

>  <URL> (580)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C15H13N3O2S

>  <MolWeight> (581)
299.34762

>  <Cat> (581)
S2418

>  <Name> (581)
Frentizole

>  <Synonyms> (581)
Frentizol

>  <Target> (581)
Beta Amyloid

>  <Form> (581)
Free Base

>  <CAS> (581)
26130-02-9

>  <URL> (581)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C16H19Cl2N3O4S

>  <MolWeight> (582)
420.31076

>  <Cat> (582)
S8900

>  <Name> (582)
SR18662 

>  <Synonyms> (582)
N/A

>  <Target> (582)
KLF

>  <Form> (582)
Free Base

>  <CAS> (582)
no cas

>  <URL> (582)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C15H14FN3O2

>  <MolWeight> (583)
287.2889632

>  <Cat> (583)
S8962

>  <Name> (583)
BRD3308

>  <Synonyms> (583)
N/A

>  <Target> (583)
HDAC

>  <Form> (583)
Free Base

>  <CAS> (583)
1550053-02-5

>  <URL> (583)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (584)
584

>  <Formula> (584)
C13H19N3O7

>  <MolWeight> (584)
329.30586

>  <Cat> (584)
S8969

>  <Name> (584)
EIDD-2801

>  <Synonyms> (584)
N/A

>  <Target> (584)
Anti-infection

>  <Form> (584)
Free Base

>  <CAS> (584)
2349386-89-4

>  <URL> (584)
http://www.selleckchem.com/products/eidd-2801.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (585)
585

>  <Formula> (585)
C20H13FN4O2

>  <MolWeight> (585)
360.3412232

>  <Cat> (585)
S5183

>  <Name> (585)
PD 169316

>  <Synonyms> (585)
N/A

>  <Target> (585)
p38 MAPK

>  <Form> (585)
Free Base

>  <CAS> (585)
152121-53-4

>  <URL> (585)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C16H11BrN2O2

>  <MolWeight> (586)
343.17474

>  <Cat> (586)
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>  <Name> (586)
Anle138b

>  <Synonyms> (586)
N/A

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
882697-00-9

>  <URL> (586)
http://www.selleckchem.com/products/anle138b.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C12H13N5O4

>  <MolWeight> (587)
291.26272

>  <Cat> (587)
S6814

>  <Name> (587)
GS-441524

>  <Synonyms> (587)
N/A

>  <Target> (587)
Anti-infection

>  <Form> (587)
Free Base

>  <CAS> (587)
1191237-69-0

>  <URL> (587)
http://www.selleckchem.com/products/gs-441524.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (588)
588

>  <Formula> (588)
C43H46F3N7O7S

>  <MolWeight> (588)
861.9282496

>  <Cat> (588)
S8888

>  <Name> (588)
GMB-475

>  <Synonyms> (588)
N/A

>  <Target> (588)
PROTAC

>  <Form> (588)
Free Base

>  <CAS> (588)
no cas

>  <URL> (588)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C21H16ClFN2O3S

>  <MolWeight> (589)
430.8797432

>  <Cat> (589)
S8954

>  <Name> (589)
STING agonist-1 (G10)

>  <Synonyms> (589)
N/A

>  <Target> (589)
STING

>  <Form> (589)
Free Base

>  <CAS> (589)
702662-50-8

>  <URL> (589)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  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
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 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> (590)
590

>  <Formula> (590)
C18H13ClF3N3O2

>  <MolWeight> (590)
395.7629296

>  <Cat> (590)
S0285

>  <Name> (590)
Bay?41-4109?racemate

>  <Synonyms> (590)
BAY41-4109  Racemic

>  <Target> (590)
Anti-infection

>  <Form> (590)
Free Base

>  <CAS> (590)
298708-79-9

>  <URL> (590)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/03272413172D

 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
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   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
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   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
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    3.6081    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (591)
591

>  <Formula> (591)
C18H18F3N3O3

>  <MolWeight> (591)
381.3490296

>  <Cat> (591)
S0436

>  <Name> (591)
Pleconaril

>  <Synonyms> (591)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (591)
Anti-infection

>  <Form> (591)
Free Base

>  <CAS> (591)
153168-05-9

>  <URL> (591)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6380    5.0367    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
  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
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C8H11N5O2

>  <MolWeight> (592)
209.20524

>  <Cat> (592)
S0443

>  <Name> (592)
Desciclovir

>  <Synonyms> (592)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (592)
Anti-infection

>  <Form> (592)
Free Base

>  <CAS> (592)
84408-37-7

>  <URL> (592)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    5.2893    6.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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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  5  9  1  0  0  0  0
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  9  6  1  1  0  0  0
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 18 21  1  0  0  0  0
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 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> (593)
593

>  <Formula> (593)
C22H17FN4O2

>  <MolWeight> (593)
388.3943832

>  <Cat> (593)
S0470

>  <Name> (593)
RSV604

>  <Synonyms> (593)
A-60444

>  <Target> (593)
Anti-infection

>  <Form> (593)
Free Base

>  <CAS> (593)
676128-63-5

>  <URL> (593)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/03272413172D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 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> (594)
594

>  <Formula> (594)
C20H19ClN6O2

>  <MolWeight> (594)
410.85686

>  <Cat> (594)
S6837

>  <Name> (594)
R-10015

>  <Synonyms> (594)
N/A

>  <Target> (594)
LIM kinase

>  <Form> (594)
Free Base

>  <CAS> (594)
2097938-51-5

>  <URL> (594)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    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
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 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (595)
595

>  <Formula> (595)
C10H13FN2O4

>  <MolWeight> (595)
244.2196232

>  <Cat> (595)
S6848

>  <Name> (595)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (595)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (595)
Reverse Transcriptas

>  <Form> (595)
Free Base

>  <CAS> (595)
25526-93-6

>  <URL> (595)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/03272413172D

 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
   14.3867    4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2111    4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (596)
596

>  <Formula> (596)
C30H28O8

>  <MolWeight> (596)
516.53852

>  <Cat> (596)
S7862

>  <Name> (596)
Rottlerin

>  <Synonyms> (596)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (596)
PKC

>  <Form> (596)
Free Base

>  <CAS> (596)
82-08-6

>  <URL> (596)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    4.8497    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
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  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
 11 17  1  0  0  0  0
 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> (597)
597

>  <Formula> (597)
C16H10ClF3N2O

>  <MolWeight> (597)
338.7116096

>  <Cat> (597)
S0076

>  <Name> (597)
ABX464

>  <Target> (597)
Anti-infection

>  <Form> (597)
free base

>  <CAS> (597)
1258453-75-6

>  <URL> (597)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/03272413172D

 27 27  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8  3  2  0  0  0  0
  9  1  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17  2  2  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 19 10  2  0  0  0  0
 16  8  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (598)
598

>  <Formula> (598)
C20H24Cl3N3O

>  <MolWeight> (598)
428.78306

>  <Cat> (598)
S0188

>  <Name> (598)
GSK369796 Dihydrochloride

>  <Target> (598)
Potassium Channel

>  <Form> (598)
Dihydrochloride

>  <CAS> (598)
1010411-21-8

>  <URL> (598)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    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
    2.4249    4.2000    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
    0.0000    4.2000    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
    6.1157    0.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 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
 11 20  1  0  0  0  0
 20 21  2  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 11  1  0  0  0  0
 20 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 21  1  0  0  0  0
M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C23H25ClN4O

>  <MolWeight> (599)
408.9238

>  <Cat> (599)
S0219

>  <Name> (599)
ML241 hydrochloride

>  <Target> (599)
ATPase

>  <Form> (599)
free base

>  <CAS> (599)
2070015-13-1

>  <URL> (599)
http://www.selleckchem.com/products/ml-241-hcl.html

$$$$

csChFnd80/03272413172D

 34 34  0  0  0  0  0  0  0  0999 V2000
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   13.3369    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0623    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.0123    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 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  6 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 16 12  1  1  0  0  0
 12 22  1  0  0  0  0
 21 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C21H30N3NaO8S

>  <MolWeight> (600)
507.53297

>  <Cat> (600)
S0475

>  <Name> (600)
GC376

>  <Target> (600)
3C-Like Protease

>  <Form> (600)
free base

>  <CAS> (600)
1416992-39-6

>  <URL> (600)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.5168    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7582    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300    4.9788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
 11  3  1  1  0  0  0
  4 13  1  0  0  0  0
 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
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C11H15ClN4O4

>  <MolWeight> (601)
302.7142

>  <Cat> (601)
S0787

>  <Name> (601)
3-Deazaadenosine hydrochloride

>  <Target> (601)
TNF-alpha

>  <Form> (601)
hydrochloride

>  <CAS> (601)
86583-19-9

>  <URL> (601)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1244    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5244    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
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 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  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C14H8N2O8S2

>  <MolWeight> (602)
396.35192

>  <Cat> (602)
S2764

>  <Name> (602)
DTNB

>  <Target> (602)
Anti-infection

>  <Form> (602)
free base

>  <CAS> (602)
69-78-3

>  <URL> (602)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/03272413172D

 10 10  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
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    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.4927    0.0000 O   0  5  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
  3  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
M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C7H7NO2

>  <MolWeight> (603)
137.13598

>  <Cat> (603)
S3220

>  <Name> (603)
Trigonelline

>  <Target> (603)
Phospholipase (e.g. 

>  <Form> (603)
free base

>  <CAS> (603)
535-83-1

>  <URL> (603)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/03272413172D

  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
    3.5495    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.5675    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
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (604)
604

>  <Formula> (604)
C5H7NOS

>  <MolWeight> (604)
129.18018

>  <Cat> (604)
S3251

>  <Name> (604)
Goitrin

>  <Target> (604)
Anti-infection

>  <Form> (604)
free base

>  <CAS> (604)
13190-34-6

>  <URL> (604)
http://www.selleckchem.com/products/goitrin.html

$$$$

csChFnd80/03272413172D

 38 45  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.0000    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
    0.0000    5.5976    0.0000 C   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
    4.8455    9.7903    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
  6  1  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
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  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
 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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 13 32  1  0  0  0  0
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  3 34  1  0  0  0  0
  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> (605)
605

>  <Formula> (605)
C30H16O8

>  <MolWeight> (605)
504.44324

>  <Cat> (605)
S3273

>  <Name> (605)
Hypericin

>  <Target> (605)
MAO

>  <Form> (605)
free base

>  <CAS> (605)
548-04-9

>  <URL> (605)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/03272413172D

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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> (606)
606

>  <Formula> (606)
C36H58O10

>  <MolWeight> (606)
650.83972

>  <Cat> (606)
S3287

>  <Name> (606)
Rosamultin

>  <Target> (606)
HIV Protease

>  <Form> (606)
free base

>  <CAS> (606)
88515-58-6

>  <URL> (606)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C19H12O7

>  <MolWeight> (607)
352.29438

>  <Cat> (607)
S3289

>  <Name> (607)
Daphnoretin

>  <Target> (607)
PKC

>  <Form> (607)
free base

>  <CAS> (607)
2034-69-7

>  <URL> (607)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (608)
608

>  <Formula> (608)
C25H24O12

>  <MolWeight> (608)
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>  <Cat> (608)
S3301

>  <Name> (608)
Cynarin

>  <Target> (608)
CD markers

>  <Form> (608)
free base

>  <CAS> (608)
30964-13-7

>  <URL> (608)
http://www.selleckchem.com/products/cynarin.html

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csChFnd80/03272413172D

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 13  2  2  0  0  0  0
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 12  4  2  0  0  0  0
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>  <Mol_ID> (609)
609

>  <Formula> (609)
C10H6N2O3S2

>  <MolWeight> (609)
266.29624

>  <Cat> (609)
S6801

>  <Name> (609)
AKOS B018304

>  <Target> (609)
Anti-infection

>  <Form> (609)
free base

>  <CAS> (609)
6308-22-1

>  <URL> (609)
http://www.selleckchem.com/products/akos-b018304.html

$$$$

csChFnd80/03272413172D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 10 20  2  0  0  0  0
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 21 24  1  0  0  0  0
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 25 27  2  0  0  0  0
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>  <Mol_ID> (610)
610

>  <Formula> (610)
C24H19F4N5O2

>  <MolWeight> (610)
485.4335728

>  <Cat> (610)
S6817

>  <Name> (610)
VU6015929

>  <Target> (610)
DDR

>  <Form> (610)
free base

>  <CAS> (610)
no

>  <URL> (610)
http://www.selleckchem.com/products/vu6015929.html

$$$$

csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C20H20N2O

>  <MolWeight> (611)
304.3856

>  <Cat> (611)
S6845

>  <Name> (611)
GRL0617

>  <Target> (611)
DUB

>  <Form> (611)
free base

>  <CAS> (611)
1093070-16-6

>  <URL> (611)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/03272413172D

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>  <Mol_ID> (612)
612

>  <Formula> (612)
C5H7N6NaO5S

>  <MolWeight> (612)
286.20105

>  <Cat> (612)
S6854

>  <Name> (612)
Triazavirin

>  <Target> (612)
Nucleoside Analog/An

>  <Form> (612)
free base

>  <CAS> (612)
928659-17-0

>  <URL> (612)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/03272413172D

 17 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (613)
613

>  <Formula> (613)
C13H26O4

>  <MolWeight> (613)
246.34314

>  <Cat> (613)
S6867

>  <Name> (613)
Glyceryl monocaprate (Monocaprin)

>  <Target> (613)
Anti-infection

>  <Form> (613)
free base

>  <CAS> (613)
26402-22-2

>  <URL> (613)
http://www.selleckchem.com/products/monocaprin.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C41H52N4O4S

>  <MolWeight> (614)
696.94098

>  <Cat> (614)
S8512

>  <Name> (614)
Cenicriviroc

>  <Target> (614)
CCR

>  <Form> (614)
free base

>  <CAS> (614)
497223-25-3

>  <URL> (614)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C6H9N3O3

>  <MolWeight> (615)
171.15396

>  <Cat> (615)
S8620

>  <Name> (615)
6-Diazo-5-oxo-L-norleucine

>  <Target> (615)
Glutaminase

>  <Form> (615)
free base

>  <CAS> (615)
157-03-9

>  <URL> (615)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

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M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C57H65F5N10O8

>  <MolWeight> (616)
1113.180216

>  <Cat> (616)
S9641

>  <Name> (616)
Pibrentasvir (ABT-530)

>  <Target> (616)
HCV Protease

>  <Form> (616)
free base

>  <CAS> (616)
1353900-92-1

>  <URL> (616)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (617)
617

>  <Formula> (617)
C25H20FN7O

>  <MolWeight> (617)
453.4710032

>  <Cat> (617)
S9658

>  <Name> (617)
SP-146

>  <Target> (617)
Aurora Kinase

>  <Form> (617)
free base

>  <CAS> (617)
No

>  <URL> (617)
http://www.selleckchem.com/products/sp-146.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (618)
618

>  <Formula> (618)
C45H74O

>  <MolWeight> (618)
631.06846

>  <Cat> (618)
S2360

>  <Name> (618)
Solanesol (Nonaisoprenol)

>  <Synonyms> (618)
Nonaisoprenol, Betulanonaprenol

>  <Target> (618)
others

>  <Form> (618)
Free Base

>  <CAS> (618)
13190-97-1

>  <URL> (618)
https://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (619)
619

>  <Formula> (619)
C22H22N2O2

>  <MolWeight> (619)
346.42228

>  <Cat> (619)
S0515

>  <Name> (619)
PLpro inhibitor

>  <Synonyms> (619)
N/A

>  <Target> (619)
DUB. Anti-infection

>  <Form> (619)
Free Base

>  <CAS> (619)
1093070-14-4

>  <URL> (619)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/03272413172D

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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
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  1 35  1  6  0  0  0
M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C26H40O8

>  <MolWeight> (620)
480.591

>  <Cat> (620)
S9157

>  <Name> (620)
Neoandrographolide

>  <Synonyms> (620)
N/A

>  <Target> (620)
Immunology & Inflammation related

>  <Form> (620)
Free Base

>  <CAS> (620)
27215-14-1

>  <URL> (620)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/03272413172D

 68 76  0  0  0  0  0  0  0  0999 V2000
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 58 47  1  1  0  0  0
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M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C48H78O17

>  <MolWeight> (621)
927.12272

>  <Cat> (621)
S9278

>  <Name> (621)
Saikosaponin C

>  <Synonyms> (621)
N/A

>  <Target> (621)
Anti-infection

>  <Form> (621)
Free Base

>  <CAS> (621)
20736-08-7

>  <URL> (621)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  1  0  0  0
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M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C16H18O10

>  <MolWeight> (622)
370.30812

>  <Cat> (622)
S9296

>  <Name> (622)
Fraxin

>  <Synonyms> (622)
Fraxetin-8-O-glucoside

>  <Target> (622)
Immunology & Inflammation related/Anti-infec

>  <Form> (622)
Free Base

>  <CAS> (622)
524-30-1

>  <URL> (622)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/03272413172D

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  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> (623)
623

>  <Formula> (623)
C19H11N3OS2

>  <MolWeight> (623)
361.44014

>  <Cat> (623)
S0289

>  <Name> (623)
KIN1148

>  <Synonyms> (623)
N/A

>  <Target> (623)
anti-infection

>  <Form> (623)
Free Base

>  <CAS> (623)
1428729-56-9

>  <URL> (623)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/03272413172D

 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
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   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> (624)
624

>  <Formula> (624)
C21H19ClN4O4

>  <MolWeight> (624)
426.85296

>  <Cat> (624)
S0433

>  <Name> (624)
Nucleozin

>  <Synonyms> (624)
N/A

>  <Target> (624)
anti-infection

>  <Form> (624)
Free Base

>  <CAS> (624)
341001-38-5

>  <URL> (624)
https://www.selleckchem.com/products/nucleozin.html

$$$$

csChFnd80/03272413172D

 25 23  0  0  0  0  0  0  0  0999 V2000
    3.0520    0.0704    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.3619    3.1892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    1.2773    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175    2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    2.4578    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    6.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    7.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C12H22ClN4O6PS

>  <MolWeight> (625)
416.818041

>  <Cat> (625)
S2991

>  <Name> (625)
Thiamine monophosphate chloride dihydr

>  <Synonyms> (625)
Vitamin B1 Monophosphate Chloride, Sineurina, Phosphothiamine

>  <Target> (625)
others

>  <Form> (625)
Dihydrate

>  <CAS> (625)
273724-21-3

>  <URL> (625)
https://www.selleckchem.com/products/thiamine-monophosphate-chloride-dihydrat.ht

$$$$

csChFnd80/03272413172D

  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> (626)
626

>  <Formula> (626)
C2H5O5P

>  <MolWeight> (626)
140.031861

>  <Cat> (626)
S3356

>  <Name> (626)
Phosphonoacetic acid

>  <Synonyms> (626)
PAA

>  <Target> (626)
Anti-infection. DNA/RNA Synthesis

>  <Form> (626)
Free Base

>  <CAS> (626)
4408-78-0

>  <URL> (626)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/03272413172D

 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
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    9.0960    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    5.8531    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (627)
627

>  <Formula> (627)
C15H17F3N2O

>  <MolWeight> (627)
298.3034896

>  <Cat> (627)
S8950

>  <Name> (627)
MYF-01-37

>  <Synonyms> (627)
N/A

>  <Target> (627)
YAP

>  <Form> (627)
Free Base

>  <CAS> (627)
unknown

>  <URL> (627)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/03272413172D

 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> (628)
628

>  <Formula> (628)
C14H12N4OS

>  <MolWeight> (628)
284.33628

>  <Cat> (628)
S9617

>  <Name> (628)
G6PDi-1

>  <Synonyms> (628)
N/A

>  <Target> (628)
Dehydrogenase. NADPH-oxidase

>  <Form> (628)
Free Base

>  <CAS> (628)
unknown

>  <URL> (628)
https://www.selleckchem.com/products/g6pdi-1.html

$$$$

csChFnd80/03272413172D

 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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C22H23ClN2O2

>  <MolWeight> (629)
382.88322

>  <Cat> (629)
S9636

>  <Name> (629)
DRB18

>  <Synonyms> (629)
N/A

>  <Target> (629)
GLUT

>  <Form> (629)
Free Base

>  <CAS> (629)
unknown

>  <URL> (629)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C32H33ClN8O2

>  <MolWeight> (630)
597.10982

>  <Cat> (630)
S9643

>  <Name> (630)
DGY-06-116

>  <Synonyms> (630)
N/A

>  <Target> (630)
Src

>  <Form> (630)
Free Base

>  <CAS> (630)
unknown

>  <URL> (630)
https://www.selleckchem.com/products/dgy-06-116.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C141H185N35O40S2

>  <MolWeight> (631)
3074.3181

>  <Cat> (631)
S9666

>  <Name> (631)
DX600

>  <Synonyms> (631)
N/A

>  <Target> (631)
ACE

>  <Form> (631)
Free Base

>  <CAS> (631)
unknown

>  <URL> (631)
https://www.selleckchem.com/products/dx600.html

$$$$

csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6802    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3694    8.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    5.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3973    4.5969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6097    5.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6097    6.6969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9108    4.5874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1848    6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3973    7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9344    4.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9344    7.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7514    5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    8.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216    5.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    5.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
 23  3  1  1  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C25H42ClNO2

>  <MolWeight> (632)
424.05948

>  <Cat> (632)
S9669

>  <Name> (632)
U18666A

>  <Synonyms> (632)
U18

>  <Target> (632)
anti-infection

>  <Form> (632)
Free Base

>  <CAS> (632)
3039-71-2

>  <URL> (632)
https://www.selleckchem.com/products/u18666a.html

$$$$

csChFnd80/03272413172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.2651    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8982    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    5.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8901    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2595    3.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9595    5.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0227    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    4.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    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  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 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 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  0  0  0  0
 23 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 23  1  0  0  0  0
  9 31  2  0  0  0  0
M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C22H23N3O5S

>  <MolWeight> (633)
441.50012

>  <Cat> (633)
S9677

>  <Name> (633)
NCGC00378430

>  <Synonyms> (633)
N/A

>  <Target> (633)
Others

>  <Form> (633)
Free Base

>  <CAS> (633)
unknown

>  <URL> (633)
https://www.selleckchem.com/products/ncgc00378430.html

$$$$

csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    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
    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    7.0000    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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 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 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C20H14ClNO2S

>  <MolWeight> (634)
367.84866

>  <Cat> (634)
S9695

>  <Name> (634)
iHAP1

>  <Synonyms> (634)
N/A

>  <Target> (634)
PP2A. phosphatase

>  <Form> (634)
Free Base

>  <CAS> (634)
no

>  <URL> (634)
https://www.selleckchem.com/products/ihap1.html

$$$$

csChFnd80/03272413172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1875    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2598    3.5812    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  5  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
  8 13  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C17H16N4O3

>  <MolWeight> (635)
324.33394

>  <Cat> (635)
S9701

>  <Name> (635)
HS-243

>  <Synonyms> (635)
N/A

>  <Target> (635)
IRAK

>  <Form> (635)
Free Base

>  <CAS> (635)
unknown

>  <URL> (635)
https://www.selleckchem.com/products/hs-243.html

$$$$

csChFnd80/03272413172D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    6.1887    2.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    2.1718    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0099    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4313    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  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> (636)
636

>  <Formula> (636)
C18H26ClN3

>  <MolWeight> (636)
319.87214

>  <Cat> (636)
S6999

>  <Name> (636)
Chloroquine

>  <Synonyms> (636)
Aralen, CHQ, CQ

>  <Target> (636)
Autophagy

>  <Form> (636)
Free Base

>  <CAS> (636)
54-05-7

>  <URL> (636)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C131H229N39O31

>  <MolWeight> (637)
2846.46266

>  <Cat> (637)
S9794

>  <Name> (637)
Melittin

>  <Synonyms> (637)
MLT, Forapin, Forapine

>  <Target> (637)
Phospholipase (e.g. PLA)

>  <Form> (637)
Free Base

>  <CAS> (637)
20449-79-0

>  <URL> (637)
http://www.selleckchem.com/products/melittin.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (638)
638

>  <Formula> (638)
C22H25ClN2O9

>  <MolWeight> (638)
496.8949

>  <Cat> (638)
S5199

>  <Name> (638)
Oxytetracycline hydrochloride

>  <Synonyms> (638)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (638)
Anti-infection

>  <Form> (638)
Hydrochloride

>  <CAS> (638)
2058-46-0

>  <URL> (638)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C9H16N5O5P

>  <MolWeight> (639)
305.227601

>  <Cat> (639)
S4879

>  <Name> (639)
Tenofovir hydrate

>  <Synonyms> (639)
GS-1278 hydrate

>  <Target> (639)
Reverse Transcriptase

>  <Form> (639)
Hydrate

>  <CAS> (639)
206184-49-8

>  <URL> (639)
http://www.selleckchem.com/products/tenofovir-hydrate.html

$$$$

csChFnd80/03272413172D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    3.8621    3.6278    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
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    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6989    5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 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> (640)
640

>  <Formula> (640)
C25H34O8

>  <MolWeight> (640)
462.53266

>  <Cat> (640)
S5972

>  <Name> (640)
Hydrocortisone hemisuccinate

>  <Synonyms> (640)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (640)
Interleukins

>  <Form> (640)
Hemisuccinate

>  <CAS> (640)
2203-97-6

>  <URL> (640)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.8853    4.0279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7932    3.5166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    1.6087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4667    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (641)
641

>  <Formula> (641)
C22H22F3N

>  <MolWeight> (641)
357.4119896

>  <Cat> (641)
S5191

>  <Name> (641)
Cinacalcet

>  <Synonyms> (641)
AMG073, Sensipar, Cin

>  <Target> (641)
Calcium Channel

>  <Form> (641)
Free Base

>  <CAS> (641)
226256-56-0

>  <URL> (641)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.5652    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3314    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    3.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    3.3752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0216    4.6217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4789    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C13H14ClN3

>  <MolWeight> (642)
247.72336

>  <Cat> (642)
S5022

>  <Name> (642)
Varenicline Hydrochloride

>  <Synonyms> (642)
CP 526555 hydrochloride

>  <Target> (642)
AChR

>  <Form> (642)
Hydrochloride

>  <CAS> (642)
230615-23-3

>  <URL> (642)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/03272413172D

 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
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  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> (643)
643

>  <Formula> (643)
C22H28FNa2O8P

>  <MolWeight> (643)
516.4046242

>  <Cat> (643)
S5956

>  <Name> (643)
Dexamethasone phosphate disodium

>  <Synonyms> (643)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (643)
Glucocorticoid Receptor

>  <Form> (643)
Disodium

>  <CAS> (643)
2392-39-4

>  <URL> (643)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/03272413172D

 45 46  0  0  0  0  0  0  0  0999 V2000
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   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   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> (644)
644

>  <Formula> (644)
C28H37F2N7O6S2

>  <MolWeight> (644)
669.7634864

>  <Cat> (644)
S4439

>  <Name> (644)
Almitrine mesylate

>  <Synonyms> (644)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (644)
Potassium Channel

>  <Form> (644)
Mesylate

>  <CAS> (644)
29608-49-9

>  <URL> (644)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/03272413172D

 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> (645)
645

>  <Formula> (645)
C6H7N3O

>  <MolWeight> (645)
137.13928

>  <Cat> (645)
S9783

>  <Name> (645)
6-Aminonicotinamide

>  <Synonyms> (645)
6AN

>  <Target> (645)
Dehydrogenase

>  <Form> (645)
Free Base

>  <CAS> (645)
329-89-5

>  <URL> (645)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/03272413172D

  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> (646)
646

>  <Formula> (646)
C5H11NO2S

>  <MolWeight> (646)
149.21134

>  <Cat> (646)
S4494

>  <Name> (646)
Methionine

>  <Synonyms> (646)
MRX-1024, D-Methionine

>  <Target> (646)
GABA Receptor

>  <Form> (646)
Free Base

>  <CAS> (646)
348-67-4

>  <URL> (646)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/03272413172D

 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
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    4.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (647)
647

>  <Formula> (647)
C22H30O3

>  <MolWeight> (647)
342.4718

>  <Cat> (647)
S5738

>  <Name> (647)
Megestrol

>  <Synonyms> (647)
Megace

>  <Target> (647)
Estrogen/progestogen Receptor

>  <Form> (647)
Free Base

>  <CAS> (647)
3562-63-8

>  <URL> (647)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/03272413172D

 96104  0  0  0  0  0  0  0  0999 V2000
    5.5936    9.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    9.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   10.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   11.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    7.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    6.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   10.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   12.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923   12.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   10.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   12.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895    5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    9.2738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6785   12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   14.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6935    6.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   10.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   12.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   15.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   15.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9897    7.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5154    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3721    7.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923    6.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9648    9.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3599    9.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   18.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0673    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0530   10.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8877   12.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877   11.5753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.2252   12.9753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2252   18.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6898   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C72H66N8O12S4

>  <MolWeight> (648)
1363.60084

>  <Cat> (648)
P1202

>  <Name> (648)
TMPyP4 tosylate

>  <Synonyms> (648)
TMP 1363

>  <Target> (648)
G-quadruplex

>  <Form> (648)
Tosylate

>  <CAS> (648)
36951-72-1

>  <URL> (648)
http://www.selleckchem.com/products/tmpyp4-tosylate.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C25H33N6O9P

>  <MolWeight> (649)
592.538081

>  <Cat> (649)
S4428

>  <Name> (649)
Tenofovir alafenamide fumarate

>  <Synonyms> (649)
TAF fumarate, GS-7340 fumarate

>  <Target> (649)
Reverse Transcriptase

>  <Form> (649)
Fumarate

>  <CAS> (649)
379270-38-9

>  <URL> (649)
http://www.selleckchem.com/products/tenofovir-alafenamide-fumarate.html

$$$$

csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  1  8  1  0  0  0  0
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  8  3  1  6  0  0  0
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  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
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M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C10H13N5O2

>  <MolWeight> (650)
235.24252

>  <Cat> (650)
S5979

>  <Name> (650)
2',3'-Dideoxyadenosine

>  <Synonyms> (650)
ddA, ddAdo

>  <Target> (650)
Anti-infection

>  <Form> (650)
Free Base

>  <CAS> (650)
4097-22-7

>  <URL> (650)
http://www.selleckchem.com/products/2-3-dideoxyadenosine.html

$$$$

csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 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> (651)
651

>  <Formula> (651)
C12H10ClN2NaO5S

>  <MolWeight> (651)
352.72597

>  <Cat> (651)
S5194

>  <Name> (651)
Furosemide sodium

>  <Synonyms> (651)
Lasix, Frusemide Sodium

>  <Target> (651)
NKCC

>  <Form> (651)
Sodium

>  <CAS> (651)
41733-55-5

>  <URL> (651)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    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> (652)
652

>  <Formula> (652)
C17H23NO3

>  <MolWeight> (652)
289.36942

>  <Cat> (652)
S4713

>  <Name> (652)
Atropine

>  <Synonyms> (652)
N/A

>  <Target> (652)
AChR

>  <Form> (652)
Free Base

>  <CAS> (652)
51-55-8

>  <URL> (652)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/03272413172D

 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> (653)
653

>  <Formula> (653)
C12H17N5O4S

>  <MolWeight> (653)
327.35948

>  <Cat> (653)
S5955

>  <Name> (653)
Thiamine nitrate

>  <Synonyms> (653)
Vitamin B1 nitrate

>  <Target> (653)
Vitamin

>  <Form> (653)
Nitrate

>  <CAS> (653)
532-43-4

>  <URL> (653)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6920    4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    6.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
 11  1  1  6  0  0  0
 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> (654)
654

>  <Formula> (654)
C24H32O6

>  <MolWeight> (654)
416.50728

>  <Cat> (654)
S5973

>  <Name> (654)
Methylprednisolone Acetate

>  <Synonyms> (654)
NSC-19987 acetate, Medrol acetate

>  <Target> (654)
Glucocorticoid Receptor

>  <Form> (654)
Free Base

>  <CAS> (654)
53-36-1

>  <URL> (654)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/03272413172D

 22 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    6.5462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   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
    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
    1.2125    3.5000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  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> (655)
655

>  <Formula> (655)
C14H25Cl2N3O3

>  <MolWeight> (655)
354.2726

>  <Cat> (655)
S5949

>  <Name> (655)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (655)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (655)
Dopamine Receptor

>  <Form> (655)
Hydrochloride hydrate

>  <CAS> (655)
54143-57-6

>  <URL> (655)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.3697    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2544    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
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    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.4029    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
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   14.6496    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    7.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8647    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6604    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    5.6065    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
    9.7946    4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (656)
656

>  <Formula> (656)
C24H29N7O2

>  <MolWeight> (656)
447.53276

>  <Cat> (656)
S4482

>  <Name> (656)
Palbociclib

>  <Synonyms> (656)
Ibrance, PD 0332991

>  <Target> (656)
CDK

>  <Form> (656)
Free Base

>  <CAS> (656)
571190-30-2

>  <URL> (656)
http://www.selleckchem.com/products/palbociclib.html

$$$$

csChFnd80/03272413172D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 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> (657)
657

>  <Formula> (657)
C13H18N3NaO5S

>  <MolWeight> (657)
351.35389

>  <Cat> (657)
S4435

>  <Name> (657)
Metamizole sodium hydrate

>  <Synonyms> (657)
Dipyrone sodium hydrate

>  <Target> (657)
COX

>  <Form> (657)
Sodium hydrate

>  <CAS> (657)
5907-38-0

>  <URL> (657)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3257    4.7076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  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> (658)
658

>  <Formula> (658)
C12H17ClN4OS

>  <MolWeight> (658)
300.80758

>  <Cat> (658)
S4486

>  <Name> (658)
Thiamine monochloride

>  <Synonyms> (658)
Vitamin B1

>  <Target> (658)
Vitamin

>  <Form> (658)
Monochloride

>  <CAS> (658)
59-43-8

>  <URL> (658)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/03272413172D

  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> (659)
659

>  <Formula> (659)
C3H8OS2

>  <MolWeight> (659)
124.22502

>  <Cat> (659)
S4446

>  <Name> (659)
Dimercaprol

>  <Synonyms> (659)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (659)
Anti-infection

>  <Form> (659)
Free Base

>  <CAS> (659)
59-52-9

>  <URL> (659)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/03272413172D

 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> (660)
660

>  <Formula> (660)
C21H40ClNO

>  <MolWeight> (660)
358.0014

>  <Cat> (660)
S4491

>  <Name> (660)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (660)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (660)
Anti-infection

>  <Form> (660)
Monohydrate

>  <CAS> (660)
6004-24-6

>  <URL> (660)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/03272413172D

 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> (661)
661

>  <Formula> (661)
C22H24N2O8

>  <MolWeight> (661)
444.43456

>  <Cat> (661)
S4490

>  <Name> (661)
Tetracycline

>  <Synonyms> (661)
TC

>  <Target> (661)
Anti-infection

>  <Form> (661)
Free Base

>  <CAS> (661)
60-54-8

>  <URL> (661)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/03272413172D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C20H27ClN2O3

>  <MolWeight> (662)
378.89298

>  <Cat> (662)
S4681

>  <Name> (662)
Quinidine hydrochloride monohydrate

>  <Synonyms> (662)
N/A

>  <Target> (662)
Potassium Channel

>  <Form> (662)
Hydrochloride monohydrate

>  <CAS> (662)
6151-40-2

>  <URL> (662)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/03272413172D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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 11 21  1  0  0  0  0
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 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> (663)
663

>  <Formula> (663)
C28H29FIN5O5S

>  <MolWeight> (663)
693.5282332

>  <Cat> (663)
S4484

>  <Name> (663)
Trametinib DMSO solvate

>  <Synonyms> (663)
GSK1120212, JTP-74057, Mekinist

>  <Target> (663)
MEK

>  <Form> (663)
Free Base

>  <CAS> (663)
1187431-43-1

>  <URL> (663)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/03272413172D

 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> (664)
664

>  <Formula> (664)
C13H10O

>  <MolWeight> (664)
182.2179

>  <Cat> (664)
S4438

>  <Name> (664)
Benzophenone

>  <Synonyms> (664)
Diphenyl ketone, Benzoylbenzene

>  <Target> (664)
Others

>  <Form> (664)
Free Base

>  <CAS> (664)
119-61-9

>  <URL> (664)
http://www.selleckchem.com/products/benzophenone.html

$$$$

csChFnd80/03272413172D

 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
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  2 31  1  0  0  0  0
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  8 23  2  0  0  0  0
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 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> (665)
665

>  <Formula> (665)
C20H23BCl2N2O9

>  <MolWeight> (665)
517.12162

>  <Cat> (665)
S4432

>  <Name> (665)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (665)
Ninlaro

>  <Target> (665)
Proteasome

>  <Form> (665)
Free Base

>  <CAS> (665)
1239908-20-3

>  <URL> (665)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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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    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8513    2.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1252    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  2  0  0  0  0
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  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
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 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> (666)
666

>  <Formula> (666)
C23H28O6

>  <MolWeight> (666)
400.46482

>  <Cat> (666)
S5489

>  <Name> (666)
Prednisone acetate

>  <Synonyms> (666)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (666)
Glucocorticoid Receptor

>  <Form> (666)
Free Base

>  <CAS> (666)
125-10-0

>  <URL> (666)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (667)
667

>  <Formula> (667)
C21H19NO5

>  <MolWeight> (667)
365.37926

>  <Cat> (667)
S0235

>  <Name> (667)
Lavendustin B

>  <Synonyms> (667)
N/A

>  <Target> (667)
Integrase

>  <Form> (667)
Free Base

>  <CAS> (667)
125697-91-8

>  <URL> (667)
http://www.selleckchem.com/products/lavendustin-b.html

$$$$

csChFnd80/03272413172D

 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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    4.8497    7.0000    0.0000 N   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
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    3.6373    6.3000    0.0000 C   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> (668)
668

>  <Formula> (668)
C21H25ClN2O3

>  <MolWeight> (668)
388.8878

>  <Cat> (668)
S5864

>  <Name> (668)
Levocetirizine

>  <Synonyms> (668)
LCZ, (R)-Cetirizine

>  <Target> (668)
Histamine Receptor

>  <Form> (668)
Free Base

>  <CAS> (668)
130018-77-8

>  <URL> (668)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/03272413172D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C20H24N2O2

>  <MolWeight> (669)
324.41676

>  <Cat> (669)
S4495

>  <Name> (669)
Quinine

>  <Synonyms> (669)
N/A

>  <Target> (669)
Potassium Channel

>  <Form> (669)
Free Base

>  <CAS> (669)
130-95-0

>  <URL> (669)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.7063    6.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9809    4.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  2  0  0  0  0
  3 29  1  0  0  0  0
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  6 31  2  0  0  0  0
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 17  8  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 30  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C20H21N5O6

>  <MolWeight> (670)
427.41064

>  <Cat> (670)
S5971

>  <Name> (670)
Pemetrexed

>  <Synonyms> (670)
LY231514, Alimta

>  <Target> (670)
Thymidylate Synthase

>  <Form> (670)
Free Base

>  <CAS> (670)
137281-23-3

>  <URL> (670)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/03272413172D

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C46H62N12O14P2

>  <MolWeight> (671)
1069.004002

>  <Cat> (671)
S4427

>  <Name> (671)
Tenofovir alafenamide hemifumarate

>  <Synonyms> (671)
TAF hemifumarate, GS-7340 hemifumarate

>  <Target> (671)
Reverse Transcriptase

>  <Form> (671)
Hemifumarate

>  <CAS> (671)
1392275-56-7

>  <URL> (671)
http://www.selleckchem.com/products/tenofovir-alafenamide-hemifumarate.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C10H20N2O4

>  <MolWeight> (672)
232.2768

>  <Cat> (672)
S4443

>  <Name> (672)
Piperazine adipate

>  <Synonyms> (672)
N/A

>  <Target> (672)
Others

>  <Form> (672)
Free Base

>  <CAS> (672)
142-88-1

>  <URL> (672)
http://www.selleckchem.com/products/piperazine-adipate.html

$$$$

csChFnd80/03272413172D

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 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 62  1  0  0  0  0
 61 62  2  0  0  0  0
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M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C52H60F2N8O7

>  <MolWeight> (673)
947.0790064

>  <Cat> (673)
S4434

>  <Name> (673)
Ledipasvir acetone

>  <Synonyms> (673)
GS-5885 acetone

>  <Target> (673)
Anti-infection

>  <Form> (673)
Free Base

>  <CAS> (673)
1441674-54-9

>  <URL> (673)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/03272413172D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C2H4INO

>  <MolWeight> (674)
184.96373

>  <Cat> (674)
S9827

>  <Name> (674)
Iodoacetamide

>  <Synonyms> (674)
IA, IAM, 2-Iodoacetamide

>  <Target> (674)
Others

>  <Form> (674)
Free Base

>  <CAS> (674)
144-48-9

>  <URL> (674)
http://www.selleckchem.com/products/iodoacetamide.html

$$$$

csChFnd80/03272413172D

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 17 23  1  0  0  0  0
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 19 28  2  0  0  0  0
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 21 30  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  2  0  0  0  0
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 26 31  1  0  0  0  0
 26 34  1  0  0  0  0
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 29 31  2  0  0  0  0
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M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C30H26N2O13

>  <MolWeight> (675)
622.53304

>  <Cat> (675)
S5975

>  <Name> (675)
Calcein

>  <Synonyms> (675)
Fluorexon

>  <Target> (675)
Dyes

>  <Form> (675)
Free Base

>  <CAS> (675)
1461-15-0

>  <URL> (675)
http://www.selleckchem.com/products/calcein.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C38H59FO6

>  <MolWeight> (676)
630.8698632

>  <Cat> (676)
S5184

>  <Name> (676)
Dexamethasone palmitate

>  <Synonyms> (676)
DXP

>  <Target> (676)
Glucocorticoid Receptor

>  <Form> (676)
Free Base

>  <CAS> (676)
14899-36-6

>  <URL> (676)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/03272413172D

319323  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C205H340N60O53

>  <MolWeight> (677)
4493.2633

>  <Cat> (677)
P1201

>  <Name> (677)
LL37 (Human cathelicidin)

>  <Synonyms> (677)
Ropocamptide

>  <Target> (677)
Anti-infection

>  <Form> (677)
Free Base

>  <CAS> (677)
154947-66-7

>  <URL> (677)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.9326    2.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    4.9021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5804    2.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    1.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    4.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    3.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    2.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568    2.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5025    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6505    3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 19  2  0  0  0  0
  9  7  1  6  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  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 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C18H19FN2O4S

>  <MolWeight> (678)
378.4178632

>  <Cat> (678)
S0796

>  <Name> (678)
JNJ-632

>  <Synonyms> (678)
N/A

>  <Target> (678)
Anti-infection

>  <Form> (678)
Free Base

>  <CAS> (678)
1572510-42-9

>  <URL> (678)
http://www.selleckchem.com/products/jnj-632.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4927    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  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  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 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (679)
679

>  <Formula> (679)
C21H21BrN2O3

>  <MolWeight> (679)
429.30704

>  <Cat> (679)
S0183

>  <Name> (679)
NIBR189

>  <Synonyms> (679)
N/A

>  <Target> (679)
GPR

>  <Form> (679)
Free Base

>  <CAS> (679)
1599432-08-2

>  <URL> (679)
http://www.selleckchem.com/products/nibr189.html

$$$$

csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8838    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    8.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    7.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    9.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (680)
680

>  <Formula> (680)
C18H21N3O4

>  <MolWeight> (680)
343.37704

>  <Cat> (680)
S4945

>  <Name> (680)
Ethacridine lactate

>  <Synonyms> (680)
Acrinol

>  <Target> (680)
Anti-infection

>  <Form> (680)
Free Base

>  <CAS> (680)
1837-57-6

>  <URL> (680)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/03272413172D

 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
    3.7627   10.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   13.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1977    9.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   10.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    7.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   11.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (681)
681

>  <Formula> (681)
C19H30N5O10P

>  <MolWeight> (681)
519.442761

>  <Cat> (681)
S5959

>  <Name> (681)
Tenofovir Disoproxil

>  <Synonyms> (681)
Bis(POC)-PMPA, GS 4331

>  <Target> (681)
Reverse Transcriptase

>  <Form> (681)
Free Base

>  <CAS> (681)
201341-05-1

>  <URL> (681)
http://www.selleckchem.com/products/tenofovir-disoproxil.html

$$$$

csChFnd80/03272413172D

 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> (682)
682

>  <Formula> (682)
C7H16ClNO3

>  <MolWeight> (682)
197.65984

>  <Cat> (682)
S5922

>  <Name> (682)
L-Carnitine hydrochloride

>  <Synonyms> (682)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (682)
Leukotriene

>  <Form> (682)
Hydrochloride

>  <CAS> (682)
6645-46-1

>  <URL> (682)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/03272413172D

 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
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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
 21 23  1  0  0  0  0
 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> (683)
683

>  <Formula> (683)
C20H32BrNO4

>  <MolWeight> (683)
430.37638

>  <Cat> (683)
S5777

>  <Name> (683)
Ipratropium bromide monohydrate

>  <Synonyms> (683)
Atrovent, Sch 1000 monohydrate

>  <Target> (683)
AChR

>  <Form> (683)
Monohydrate

>  <CAS> (683)
66985-17-9

>  <URL> (683)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/03272413172D

 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
    0.0000    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.7142    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> (684)
684

>  <Formula> (684)
C17H19N3O7S

>  <MolWeight> (684)
409.41366

>  <Cat> (684)
S3511

>  <Name> (684)
FOY251

>  <Synonyms> (684)
N/A

>  <Target> (684)
Serine Protease

>  <Form> (684)
Free Base

>  <CAS> (684)
71079-09-9

>  <URL> (684)
http://www.selleckchem.com/products/foy251.html

$$$$

csChFnd80/03272413172D

 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
    6.7999    7.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   15.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   10.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   12.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4950    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7794   16.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7145   15.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  5 40  1  0  0  0  0
  6 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
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 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 28  2  0  0  0  0
 14 32  1  0  0  0  0
 15 38  2  0  0  0  0
 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> (685)
685

>  <Formula> (685)
C25H26N7O8P

>  <MolWeight> (685)
583.489801

>  <Cat> (685)
S7220

>  <Name> (685)
Fostemsavir

>  <Synonyms> (685)
BMS-663068, Rukobia

>  <Target> (685)
gp120/CD4

>  <Form> (685)
Free Base

>  <CAS> (685)
864953-29-7

>  <URL> (685)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/03272413172D

 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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    0.9900    2.7047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4813    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    6.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    1.8118    0.0000 O   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
   15.9859    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847    5.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3224    6.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7261    4.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.8412    8.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 11  1  1  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
 13 17  1  1  0  0  0
 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> (686)
686

>  <Formula> (686)
C19H15F3N2O3

>  <MolWeight> (686)
376.3292096

>  <Cat> (686)
S3380

>  <Name> (686)
Tecovirimat

>  <Synonyms> (686)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (686)
Anti-infection

>  <Form> (686)
Free Base

>  <CAS> (686)
869572-92-9

>  <URL> (686)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/03272413172D

 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
    2.7999    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0150    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8026    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2273    3.4999    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  2  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  1  0  0  0
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M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C24H32N4O6

>  <MolWeight> (687)
472.53408

>  <Cat> (687)
S9731

>  <Name> (687)
PF-00835231

>  <Synonyms> (687)
N/A

>  <Target> (687)
COVID-19

>  <Form> (687)
Free Base

>  <CAS> (687)
870153-29-0

>  <URL> (687)
http://www.selleckchem.com/products/pf-00835231.html

$$$$

csChFnd80/03272413172D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   18.9616    4.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4616    6.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
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  4 22  1  0  0  0  0
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  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 35  1  0  0  0  0
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  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 16  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 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
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C24H29ClN2O9

>  <MolWeight> (688)
524.94806

>  <Cat> (688)
S5966

>  <Name> (688)
Amlodipine maleate

>  <Synonyms> (688)
Amvaz, UK-48340 maleate

>  <Target> (688)
Calcium Channel

>  <Form> (688)
Maleate

>  <CAS> (688)
88150-47-4

>  <URL> (688)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/03272413172D

 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
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   19.7561    1.3650    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C23H36FN6Na2O15P

>  <MolWeight> (689)
732.5148442

>  <Cat> (689)
S4944

>  <Name> (689)
Fostamatinib disodium hexahydrate

>  <Synonyms> (689)
Tavalisse, R788 disodium hexahydrate, Tamatinib Fosdium hexahydrate

>  <Target> (689)
Syk

>  <Form> (689)
Disodium hexahydrate

>  <CAS> (689)
914295-16-2

>  <URL> (689)
http://www.selleckchem.com/products/fostamatinib-disodium-hexahydrate.html

$$$$

csChFnd80/03272413172D

 41 43  0  0  0  0  0  0  0  0999 V2000
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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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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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> (690)
690

>  <Formula> (690)
C28H25ClF3N7O2

>  <MolWeight> (690)
583.9920096

>  <Cat> (690)
S4895

>  <Name> (690)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (690)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (690)
Bcr-Abl

>  <Form> (690)
Hydrochloride monohydrate

>  <CAS> (690)
923288-90-8

>  <URL> (690)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/03272413172D

 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
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    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
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    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
    8.5795    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6345    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (691)
691

>  <Formula> (691)
C17H19ClFN3O3

>  <MolWeight> (691)
367.8024632

>  <Cat> (691)
S5008

>  <Name> (691)
Ciprofloxacin hydrochloride

>  <Synonyms> (691)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (691)
Topoisomerase

>  <Form> (691)
Hydrochloride

>  <CAS> (691)
93107-08-5

>  <URL> (691)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/03272413172D

 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
    1.2082    4.8951    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
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  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    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    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
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (692)
692

>  <Formula> (692)
C23H14F2NNaO2

>  <MolWeight> (692)
397.3493364

>  <Cat> (692)
S3565

>  <Name> (692)
Brequinar Sodium

>  <Synonyms> (692)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (692)
Dehydrogenase

>  <Form> (692)
Sodium

>  <CAS> (692)
96201-88-6

>  <URL> (692)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/03272413172D

 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> (693)
693

>  <Formula> (693)
C13H15Cl2N3

>  <MolWeight> (693)
284.1843

>  <Cat> (693)
S0717

>  <Name> (693)
Varenicline dihydrochloride

>  <Synonyms> (693)
Chantix, Champix

>  <Target> (693)
AChR

>  <Form> (693)
Dihydrochloride

>  <CAS> (693)
866823-63-4

>  <URL> (693)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/03272413172D

 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> (694)
694

>  <Formula> (694)
C5H10N2O7P2

>  <MolWeight> (694)
272.089622

>  <Cat> (694)
S1314

>  <Name> (694)
Zoledronic Acid

>  <Synonyms> (694)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (694)
Ras

>  <Form> (694)
Free Base

>  <CAS> (694)
118072-93-8

>  <URL> (694)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/03272413172D

 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
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M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C20H23N

>  <MolWeight> (695)
277.40332

>  <Cat> (695)
S5947

>  <Name> (695)
Amitriptyline

>  <Synonyms> (695)
MK-230, N-750, Ro41575

>  <Target> (695)
Serotonin Transporter

>  <Form> (695)
Free Base

>  <CAS> (695)
50-48-6

>  <URL> (695)
http://www.selleckchem.com/products/amitriptyline.html

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csChFnd80/03272413172D

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M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C27H35N6O8P

>  <MolWeight> (696)
602.575961

>  <Cat> (696)
S8932

>  <Name> (696)
Remdesivir (GS-5734)

>  <Synonyms> (696)
N/A

>  <Target> (696)
Anti-infection

>  <Form> (696)
Free Base

>  <CAS> (696)
1809249-37-3

>  <URL> (696)
http://www.selleckchem.com/products/remdesivir.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C20H22ClN3O3

>  <MolWeight> (697)
387.85998

>  <Cat> (697)
S9607

>  <Name> (697)
A939572

>  <Synonyms> (697)
N/A

>  <Target> (697)
SCD

>  <Form> (697)
Free Base

>  <CAS> (697)
1032229-33-6

>  <URL> (697)
http://www.selleckchem.com/products/a939572.html

$$$$

csChFnd80/03272413172D

 40 45  0  0  0  0  0  0  0  0999 V2000
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 35  4  2  0  0  0  0
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 12  6  1  0  0  0  0
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>  <Mol_ID> (698)
698

>  <Formula> (698)
C30H26O10

>  <MolWeight> (698)
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>  <Cat> (698)
E0010

>  <Name> (698)
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>  <Synonyms> (698)
N/A

>  <Target> (698)
PKC

>  <Form> (698)
Free Base

>  <CAS> (698)
77029-83-5

>  <URL> (698)
http://www.selleckchem.com/products/hypocrellin-a.html

$$$$

csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
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    8.7911    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    5.1688    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
   10.1840    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9388    5.3103    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
   10.7578    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 18 22  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 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (699)
699

>  <Formula> (699)
C20H13N3O2

>  <MolWeight> (699)
327.33612

>  <Cat> (699)
S0754

>  <Name> (699)
Bisindolylmaleimide IV

>  <Synonyms> (699)
Arcyriarubin A, BIM IV, Compound 5/1a

>  <Target> (699)
CMV

>  <Form> (699)
Free Base

>  <CAS> (699)
119139-23-0

>  <URL> (699)
http://www.selleckchem.com/products/bisindolylmaleimide-iv.html

$$$$

csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9313    7.3370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    6.3939    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    4.1999    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
    4.1885    7.5226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3637    6.3914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  1  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
    6.6534    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    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
    9.0655    8.1580    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
   10.3434    7.5863    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
   11.4774    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4873    6.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  6  0  0  0
 13  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 20  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  1  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  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C14H21N5O3S

>  <MolWeight> (700)
339.41324

>  <Cat> (700)
S2971

>  <Name> (700)
SIBA

>  <Synonyms> (700)
5¡ä-Isobutylthio-5¡ä-deoxyadenosine, 5'-Deoxy-5'-isobutylthioadenosine, 5'-Isobutylthioadenosine

>  <Target> (700)
Others

>  <Form> (700)
Free Base

>  <CAS> (700)
35899-54-8

>  <URL> (700)
http://www.selleckchem.com/products/siba.html

$$$$

csChFnd80/03272413172D

 16 19  0  0  0  0  0  0  0  0999 V2000
    9.3311    2.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    2.6698    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0214    3.9162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  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 16  2  0  0  0  0
M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C13H13N3

>  <MolWeight> (701)
211.26242

>  <Cat> (701)
S6985

>  <Name> (701)
Varenicline

>  <Synonyms> (701)
Chantix, Champix

>  <Target> (701)
AChR

>  <Form> (701)
Free Base

>  <CAS> (701)
249296-44-4

>  <URL> (701)
http://www.selleckchem.com/products/varenicline.html

$$$$

csChFnd80/03272413172D

 15 10  0  0  0  0  0  0  0  0999 V2000
    3.4317    5.0627    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    5.4653    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    2.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.8153    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3981    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    7.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    5.1361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5922    6.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    7.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    8.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C4H10O6Zn

>  <MolWeight> (702)
219.5086

>  <Cat> (702)
E0181

>  <Name> (702)
Zinc acetate dihydrate

>  <Synonyms> (702)
Acetic acid zinc salt dihydrate, Dicarbomethoxyzinc dihydrate

>  <Target> (702)
Others

>  <Form> (702)
Dihydrate

>  <CAS> (702)
5970-45-6

>  <URL> (702)
http://www.selleckchem.com/products/zinc-acetate-dihydrate.html

$$$$

csChFnd80/03272413172D

 49 53  0  0  0  0  0  0  0  0999 V2000
    9.7947   10.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    9.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   12.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   10.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9449    9.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1573   11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   10.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248   10.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    7.0486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7947    6.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7947   13.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   14.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947   14.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947   12.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4319    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
 23  2  1  6  0  0  0
  3 31  2  0  0  0  0
  4 39  2  0  0  0  0
  5 40  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
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  7 25  1  0  0  0  0
 24  8  1  6  0  0  0
  8 31  1  0  0  0  0
 32  9  1  6  0  0  0
  9 40  1  0  0  0  0
 10 39  1  0  0  0  0
 11 41  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
>  <Mol_ID> (703)
703

>  <Formula> (703)
C38H50N6O5

>  <MolWeight> (703)
670.8408

>  <Cat> (703)
S9625

>  <Name> (703)
Saquinavir (Ro 31-8959)

>  <Synonyms> (703)
N/A

>  <Target> (703)
HIV Protease

>  <Form> (703)
Free Base

>  <CAS> (703)
127779-20-8

>  <URL> (703)
http://www.selleckchem.com/products/saquinavir.html

$$$$

csChFnd80/03272413172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.5229    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    3.6373    0.0000 C   0  0  3  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
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    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    6.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    5.3286    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  2  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  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
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 13 15  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (704)
704

>  <Formula> (704)
C22H22N2O3

>  <MolWeight> (704)
362.42168

>  <Cat> (704)
S9926

>  <Name> (704)
ML-SA1

>  <Synonyms> (704)
Mucolipin synthetic agonist 1

>  <Form> (704)
Free Base

>  <CAS> (704)
332382-54-4

>  <URL> (704)
http://www.selleckchem.com/products/ml-sa1.html

$$$$

csChFnd80/03272413172D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.8301    8.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    9.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5745    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 12  8  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 26  2  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 27  2  0  0  0  0
 22 30  2  0  0  0  0
 23 29  1  0  0  0  0
 24 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C24H19F2N3O4S

>  <MolWeight> (705)
483.4871664

>  <Cat> (705)
E0110

>  <Name> (705)
Baloxavir

>  <Synonyms> (705)
Baloxavir acid, S-033447

>  <Target> (705)
Antiviral

>  <Form> (705)
Free Base

>  <CAS> (705)
1985605-59-1

>  <URL> (705)
http://www.selleckchem.com/products/baloxavir.html

$$$$

csChFnd80/03272413172D

  2  0  0  0  0  0  0  0  0  0999 V2000
    1.4000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
ClLi

>  <MolWeight> (706)
42.394

>  <Cat> (706)
E0153

>  <Name> (706)
Lithium Chloride

>  <Synonyms> (706)
LiCl

>  <Target> (706)
Antiviral

>  <Form> (706)
Free Base

>  <CAS> (706)
7447-41-8

>  <URL> (706)
http://www.selleckchem.com/products/lithium-chloride.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6372    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    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
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   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C21H22N2O3

>  <MolWeight> (707)
350.41098

>  <Cat> (707)
S9963

>  <Name> (707)
paquinimod

>  <Synonyms> (707)
ABR 25757

>  <Target> (707)
SARS-CoV

>  <Form> (707)
free base

>  <CAS> (707)
248282-01-1

>  <URL> (707)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/03272413172D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.5568    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    5.3269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1220    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9757    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  6  0  0  0
 19  2  1  1  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
 21  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 22 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 18 29  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  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
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C18H26FN3O6

>  <MolWeight> (708)
399.4139432

>  <Cat> (708)
E0097

>  <Name> (708)
Mericitabine

>  <Synonyms> (708)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (708)
DNA/RNA Synthesis

>  <Form> (708)
free base

>  <CAS> (708)
940908-79-2

>  <URL> (708)
http://www.selleckchem.com/products/mericitabine.html

$$$$

csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8000    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
    3.6372    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    4.2000    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    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 N   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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C15H20Cl2N2O

>  <MolWeight> (709)
315.2381

>  <Cat> (709)
E0336

>  <Name> (709)
CBS1117

>  <Synonyms> (709)
N/A

>  <Target> (709)
Others

>  <Form> (709)
free base

>  <CAS> (709)
959245-08-0

>  <URL> (709)
http://www.selleckchem.com/products/cbs1117.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.5584    5.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    6.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5181    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8704    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  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  1  0  0  0  0
 13 17  1  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 17  2  0  0  0  0
 18 16  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C15H14N4O2

>  <MolWeight> (710)
282.29726

>  <Cat> (710)
S0875

>  <Name> (710)
XP-59

>  <Synonyms> (710)
N/A

>  <Target> (710)
Others

>  <Form> (710)
free base

>  <CAS> (710)
890402-73-0

>  <URL> (710)
http://www.selleckchem.com/products/xp-59.html

$$$$

csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0694    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8549    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4318    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8513    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6407    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    2.1017    0.0000 C   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
    1.2159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C21H22O9

>  <MolWeight> (711)
418.39398

>  <Cat> (711)
S0936

>  <Name> (711)
Aloin B

>  <Synonyms> (711)
Isobarbaloin

>  <Target> (711)
Others

>  <Form> (711)
free base

>  <CAS> (711)
28371-16-6

>  <URL> (711)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4042    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042    2.6125    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  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  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C5H4N6O3S

>  <MolWeight> (712)
228.18866

>  <Cat> (712)
S3553

>  <Name> (712)
Riamilovir

>  <Synonyms> (712)
Triazavirin

>  <Target> (712)
Others

>  <Form> (712)
free base

>  <CAS> (712)
123606-06-4

>  <URL> (712)
http://www.selleckchem.com/products/riamilovir.html

$$$$

csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4873    7.0001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 F   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
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    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
    4.8498    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
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    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
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C13H7ClF2INO2

>  <MolWeight> (713)
409.5544564

>  <Cat> (713)
E0404

>  <Name> (713)
Zapnometinib (PD0184264)

>  <Synonyms> (713)
ATR-002

>  <Target> (713)
MEK

>  <Form> (713)
free base

>  <CAS> (713)
303175-44-2

>  <URL> (713)
http://www.selleckchem.com/products/zapnometinib-pd0184264.html

$$$$

csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C15H10O7

>  <MolWeight> (714)
302.2357

>  <Cat> (714)
E0459

>  <Name> (714)
Robinetin

>  <Synonyms> (714)
3,3',4',5',7-Pentahydroxyflavone

>  <Target> (714)
Integrase

>  <Form> (714)
free base

>  <CAS> (714)
490-31-3

>  <URL> (714)
http://www.selleckchem.com/products/robinetin.html

$$$$

csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   10.5869    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  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  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
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 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C16H20FNO3

>  <MolWeight> (715)
293.3333032

>  <Cat> (715)
E0797

>  <Name> (715)
WAY-383487

>  <Form> (715)
free base

>  <CAS> (715)
748146-89-6

>  <URL> (715)
http://www.selleckchem.com/products/way-383487.html

$$$$

csChFnd80/03272413172D

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   13.3367    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3988    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  3  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  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
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C22H19ClN6

>  <MolWeight> (716)
402.87946

>  <Cat> (716)
E0815

>  <Name> (716)
Rilpivirine Hydrochloride

>  <Synonyms> (716)
TMC278

>  <Target> (716)
Reverse Transcriptas

>  <Form> (716)
hydrochloride

>  <CAS> (716)
700361-47-3

>  <URL> (716)
http://www.selleckchem.com/products/rilpivirine-hydrochloride.html

$$$$

csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
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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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  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
 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
 10 19  2  0  0  0  0
 14 19  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
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 11 20  1  0  0  0  0
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M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C20H22N4O

>  <MolWeight> (717)
334.41488

>  <Cat> (717)
E0942

>  <Name> (717)
BVDV IN-1

>  <Form> (717)
free base

>  <CAS> (717)
345651-04-9

>  <URL> (717)
http://www.selleckchem.com/products/bvdv-in-1.html

$$$$

csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (718)
718

>  <Formula> (718)
C17H24ClN3O2

>  <MolWeight> (718)
337.84436

>  <Cat> (718)
E0943

>  <Name> (718)
NBD-556

>  <Form> (718)
free base

>  <CAS> (718)
333353-44-9

>  <URL> (718)
http://www.selleckchem.com/products/nbd-556.html

$$$$

csChFnd80/03272413172D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 16  2  0  0  0  0
 14 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 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 23  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 25  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (719)
719

>  <Formula> (719)
C32H47N5O6S

>  <MolWeight> (719)
629.81048

>  <Cat> (719)
E1014

>  <Name> (719)
Upamostat (WX-671)

>  <Synonyms> (719)
WX-671

>  <Target> (719)
Serine Protease

>  <Form> (719)
free base

>  <CAS> (719)
590368-25-5

>  <URL> (719)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    1.4409    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6  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  9  1  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  6  0  0  0
 10 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (720)
720

>  <Formula> (720)
C13H24N2O4

>  <MolWeight> (720)
272.34066

>  <Cat> (720)
E1138

>  <Name> (720)
CQ31

>  <Target> (720)
Others

>  <Form> (720)
free base

>  <URL> (720)
http://www.selleckchem.com/products/cq31.html

$$$$

csChFnd80/03272413172D

 60 60  0  0  0  0  0  0  0  0999 V2000
   23.0360    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0360    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6111    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1863    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8857    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
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  2 55  1  0  0  0  0
  3  5  1  0  0  0  0
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 10  6  1  1  0  0  0
  8 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  1  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 54 60  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> (721)
721

>  <Formula> (721)
C35H55N9O16

>  <MolWeight> (721)
857.8619

>  <Cat> (721)
P1136

>  <Name> (721)
HIV Peptide T

>  <Synonyms> (721)
Peptide T

>  <Target> (721)
Others

>  <Form> (721)
Diacetate

>  <CAS> (721)
106362-33-8

>  <URL> (721)
http://www.selleckchem.com/products/hiv-peptide-t.html

$$$$

csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    2.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    3.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6992    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
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  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  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  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
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (722)
722

>  <Formula> (722)
C16H19N3O5

>  <MolWeight> (722)
333.33916

>  <Cat> (722)
P1152

>  <Name> (722)
Oglufanide

>  <Synonyms> (722)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Form> (722)
free base

>  <CAS> (722)
38101-59-6

>  <URL> (722)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/03272413172D

 20 18  0  0  0  0  0  0  0  0999 V2000
   12.1726    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5143    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  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
  7 10  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (723)
723

>  <Formula> (723)
C8H18N3O8P

>  <MolWeight> (723)
315.217581

>  <Cat> (723)
E0510

>  <Name> (723)
Cidofovir hydrate

>  <Target> (723)
DNA/RNA Synthesis

>  <Form> (723)
Dihydride

>  <CAS> (723)
149394-66-1

>  <URL> (723)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$

csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (724)
724

>  <Formula> (724)
C5H9N3O2

>  <MolWeight> (724)
143.14386

>  <Cat> (724)
E2830

>  <Name> (724)
Cyclocreatine

>  <Target> (724)
Others

>  <Form> (724)
free base

>  <CAS> (724)
35404-50-3

>  <URL> (724)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/03272413172D

 39 45  0  0  0  0  0  0  0  0999 V2000
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    3.1068    4.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9721    5.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5411    3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
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 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (725)
725

>  <Formula> (725)
C30H34N8

>  <MolWeight> (725)
506.64456

>  <Cat> (725)
S2841

>  <Name> (725)
Bemcentinib (R428)

>  <Synonyms> (725)
BGB324

>  <Target> (725)
Axl

>  <Form> (725)
free base

>  <CAS> (725)
1037624-75-1

>  <URL> (725)
http://www.selleckchem.com/products/r428.html

$$$$

csChFnd80/03272413172D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   22.6668    9.2597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.1297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9011    8.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6816    6.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    4.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4214    7.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9864    5.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    8.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3116    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 35  1  0  0  0  0
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  4 35  1  0  0  0  0
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  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
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 17 20  2  0  0  0  0
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 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
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 22 27  2  0  0  0  0
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 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
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 36 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (726)
726

>  <Formula> (726)
C29H28ClF3N4O2

>  <MolWeight> (726)
557.0064296

>  <Cat> (726)
S7739

>  <Name> (726)
Telacebec (Q203)

>  <Synonyms> (726)
IAP6

>  <Target> (726)
Bacterial

>  <Form> (726)
Free base

>  <CAS> (726)
1334719-95-7

>  <URL> (726)
http://www.selleckchem.com/products/telacebec-q203.html

$$$$

csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    3.9558    7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  3  0  0  0  0
  6 23  3  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (727)
727

>  <Formula> (727)
C17H18N4O2

>  <MolWeight> (727)
310.35042

>  <Cat> (727)
S8055

>  <Name> (727)
Lersivirine (UK-453061)

>  <Synonyms> (727)
N/A

>  <Target> (727)
Reverse Transcriptas

>  <Form> (727)
Free base

>  <CAS> (727)
473921-12-9

>  <URL> (727)
http://www.selleckchem.com/products/uk-453061-lersivirine.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  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 17  1  0  0  0  0
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 17 16  1  1  0  0  0
 18 23  1  1  0  0  0
 23 24  1  0  0  0  0
 19 25  1  1  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (728)
728

>  <Formula> (728)
C18H20FN3O4

>  <MolWeight> (728)
361.3675032

>  <Cat> (728)
S8531

>  <Name> (728)
Zimlovisertib (PF-06650833)

>  <Synonyms> (728)
N/A

>  <Target> (728)
IRAK

>  <Form> (728)
Free base

>  <CAS> (728)
1817626-54-2

>  <URL> (728)
http://www.selleckchem.com/products/pf-06650833.html

$$$$

csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   15.7798    2.1090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  7 20  2  0  0  0  0
 10  8  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  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
M  END
>  <Mol_ID> (729)
729

>  <Formula> (729)
C17H17F3N2O3S

>  <MolWeight> (729)
386.3886896

>  <Cat> (729)
S0038

>  <Name> (729)
AB-423

>  <Synonyms> (729)
N/A

>  <Target> (729)
HBV

>  <Form> (729)
Free base

>  <CAS> (729)
1572510-80-5

>  <URL> (729)
http://www.selleckchem.com/products/ab-423.html

$$$$

csChFnd80/03272413172D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    3.6247    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    3.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8827    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9522    1.2124    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
  1  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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 11 19  2  0  0  0  0
 15 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
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 27  2  0  0  0  0
M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C24H27N3O7S

>  <MolWeight> (730)
501.55208

>  <Cat> (730)
S0099

>  <Name> (730)
Asapiprant

>  <Synonyms> (730)
S-555739

>  <Target> (730)
Prostaglandin Recept

>  <Form> (730)
Free base

>  <CAS> (730)
932372-01-5

>  <URL> (730)
http://www.selleckchem.com/products/asapiprant.html

$$$$

csChFnd80/03272413172D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6375    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 14 22  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  1  0  0  0
 11 25  1  1  0  0  0
  1 10  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
  3 26  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  2 33  1  6  0  0  0
M  END
>  <Mol_ID> (731)
731

>  <Formula> (731)
C21H36N4O8

>  <MolWeight> (731)
472.53254

>  <Cat> (731)
S0861

>  <Name> (731)
Laninamivir Octanoate

>  <Synonyms> (731)
CS-8958, R-118958, Inavir, LANI

>  <Target> (731)
Neuraminidase

>  <Form> (731)
Free base

>  <CAS> (731)
203120-46-1

>  <URL> (731)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/03272413172D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    9.6995    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5750    0.0000 N   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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  8  9  2  0  0  0  0
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 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
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 33 25  1  0  0  0  0
 31 34  1  0  0  0  0
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 27 26  1  0  0  0  0
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 40 45  2  0  0  0  0
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 43 47  2  0  0  0  0
M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C32H44F3N5O7

>  <MolWeight> (732)
667.7162696

>  <Cat> (732)
S2004

>  <Name> (732)
Vicriviroc Malate

>  <Synonyms> (732)
SCH 417690 (SCH-D) Malate

>  <Target> (732)
CCR

>  <Form> (732)
Malate

>  <CAS> (732)
541503-81-5

>  <URL> (732)
http://www.selleckchem.com/products/Vicriviroc-Malate.html

$$$$

csChFnd80/03272413172D

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 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 41 51  2  0  0  0  0
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 22 26  1  6  0  0  0
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M  END
>  <Mol_ID> (733)
733

>  <Formula> (733)
C41H43N3O7S

>  <MolWeight> (733)
721.86102

>  <Cat> (733)
S2239

>  <Name> (733)
Tubacin

>  <Synonyms> (733)
N/A

>  <Target> (733)
HDAC

>  <Form> (733)
Free base

>  <CAS> (733)
537049-40-4

>  <URL> (733)
http://www.selleckchem.com/products/Tubacin.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (734)
734

>  <Formula> (734)
C22H22O8

>  <MolWeight> (734)
414.40528

>  <Cat> (734)
S2345

>  <Name> (734)
Podophyllotoxin (Podofilox)

>  <Synonyms> (734)
Condylox

>  <Target> (734)
5-alpha Reductase

>  <Form> (734)
Free base

>  <CAS> (734)
518-28-5

>  <URL> (734)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (735)
735

>  <Formula> (735)
C25H14F7N5

>  <MolWeight> (735)
517.4009824

>  <Cat> (735)
S3395

>  <Name> (735)
Tegobuvir

>  <Synonyms> (735)
TGV, GS 333126, GS-9190

>  <Target> (735)
HCV Protease

>  <Form> (735)
Free base

>  <CAS> (735)
1000787-75-6

>  <URL> (735)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
C18H16F4N2O4S

>  <MolWeight> (736)
432.3892528

>  <Cat> (736)
S6757

>  <Name> (736)
NVR 3-778

>  <Synonyms> (736)
N/A

>  <Target> (736)
Others

>  <Form> (736)
Free base

>  <CAS> (736)
1445790-55-5

>  <URL> (736)
http://www.selleckchem.com/products/nvr-3-778.html

$$$$

csChFnd80/03272413172D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C23H18Cl2F3NO4S

>  <MolWeight> (737)
532.3595296

>  <Cat> (737)
S6767

>  <Name> (737)
GSK805

>  <Synonyms> (737)
JNJ 56914845, GSK-2336805

>  <Target> (737)
Others

>  <Form> (737)
Free base

>  <CAS> (737)
1426802-50-7

>  <URL> (737)
http://www.selleckchem.com/products/gsk805.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C24H33N4O9P

>  <MolWeight> (738)
552.513981

>  <Cat> (738)
S9858

>  <Name> (738)
Lufotrelvir (PF-07304814)

>  <Synonyms> (738)
N/A

>  <Target> (738)
SARS-CoV

>  <Form> (738)
Free base

>  <CAS> (738)
2468015-78-1

>  <URL> (738)
http://www.selleckchem.com/products/lufotrelvir-pf-07304814.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (739)
739

>  <Formula> (739)
C23H32F3N5O4

>  <MolWeight> (739)
499.5264896

>  <Cat> (739)
S9866

>  <Name> (739)
Nirmatrelvir (PF-07321332)

>  <Synonyms> (739)
N/A

>  <Target> (739)
SARS-CoV

>  <Form> (739)
Free base

>  <CAS> (739)
2628280-40-8

>  <URL> (739)
http://www.selleckchem.com/products/pf-07321332.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (740)
740

>  <Formula> (740)
C24H19F4N5O2S

>  <MolWeight> (740)
517.4985728

>  <Cat> (740)
S9898

>  <Name> (740)
Proxalutamide (GT0918)

>  <Synonyms> (740)
N/A

>  <Target> (740)
Androgen Receptor

>  <Form> (740)
Free base

>  <CAS> (740)
1398046-21-3

>  <URL> (740)
http://www.selleckchem.com/products/proxalutamide-gt0918.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (741)
741

>  <Formula> (741)
C20H20O8

>  <MolWeight> (741)
388.368

>  <Cat> (741)
E0250

>  <Name> (741)
Artemitin

>  <Synonyms> (741)
N/A

>  <Target> (741)
Others

>  <Form> (741)
Free base

>  <CAS> (741)
479-90-3

>  <URL> (741)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/03272413172D

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A   46
1/2
M  END
>  <Mol_ID> (742)
742

>  <Formula> (742)
C24H35FN7O11PRS

>  <MolWeight> (742)
679.6121642

>  <Cat> (742)
E1013

>  <Name> (742)
Bemnifosbuvir Hemisulfate (AT-527)

>  <Synonyms> (742)
RG-6422, RO 7496998

>  <Target> (742)
SARS-CoV

>  <Form> (742)
Hemisulfate

>  <CAS> (742)
2241337-84-6

>  <URL> (742)
http://www.selleckchem.com/products/bemnifosbuvir-hemisulfate-at-527.html

$$$$

csChFnd80/03272413172D

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M  END
>  <Mol_ID> (743)
743

>  <Formula> (743)
C25H20Cl2N2O3

>  <MolWeight> (743)
467.3439

>  <Cat> (743)
E1078

>  <Name> (743)
Emvododstat (PTC299)

>  <Target> (743)
VEGFR

>  <Form> (743)
Free base

>  <CAS> (743)
1256565-36-2

>  <URL> (743)
http://www.selleckchem.com/products/emvododstat-ptc299.html

$$$$

csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (744)
744

>  <Formula> (744)
C24H30DN5O7

>  <MolWeight> (744)
502.538401778

>  <Cat> (744)
E1111

>  <Name> (744)
VV116

>  <Synonyms> (744)
JT001

>  <Target> (744)
SARS-CoV

>  <Form> (744)
Free base

>  <CAS> (744)
2647442-33-7(free base)

>  <URL> (744)
http://www.selleckchem.com/products/vv116.html

$$$$

csChFnd80/03272413172D

 36 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (745)
745

>  <Formula> (745)
C24H31N5O7

>  <MolWeight> (745)
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>  <Cat> (745)
E1112

>  <Name> (745)
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>  <Synonyms> (745)
N/A

>  <Target> (745)
SARS-CoV

>  <Form> (745)
Free base

>  <CAS> (745)
2647442-13-3

>  <URL> (745)
http://www.selleckchem.com/products/gs-621763.html

$$$$

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A   46
.
A   47
(E)
M  END
>  <Mol_ID> (746)
746

>  <Formula> (746)
C26H21ClF3N9O6R2

>  <MolWeight> (746)
647.9498496

>  <Cat> (746)
E1131

>  <Name> (746)
S-217622

>  <Synonyms> (746)
Ensitrelvir fumarate

>  <Target> (746)
SARS-CoV

>  <Form> (746)
Fumarate

>  <CAS> (746)
2757470-18-9

>  <URL> (746)
http://www.selleckchem.com/products/s-217622.html

$$$$

csChFnd80/03272413172D

 38 39  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (747)
747

>  <Formula> (747)
C22H29F3N3NaO8S

>  <MolWeight> (747)
575.5309396

>  <Cat> (747)
E1174

>  <Name> (747)
NK01-63

>  <Synonyms> (747)
Coronastat

>  <Target> (747)
SARS-CoV

>  <Form> (747)
Free base

>  <URL> (747)
http://www.selleckchem.com/products/nk01-63.html

$$$$

csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  1  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
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  8 18  1  0  0  0  0
M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C9H13N3O6

>  <MolWeight> (748)
259.21602

>  <Cat> (748)
S0833

>  <Name> (748)
EIDD-1931

>  <Synonyms> (748)
Beta-d-N4-hydroxycytidine, ¦Â-d-N4-hydroxycytidine, NHC

>  <Target> (748)
SARS-CoV

>  <Form> (748)
Free base

>  <CAS> (748)
3258-02-4

>  <URL> (748)
http://www.selleckchem.com/products/eidd-1931.html

$$$$
(3bS,4aR)-N-[(1S)-1-[3-[4-Chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoro...
csChFnd80/03272413172D

 66 72  0  0  1  0  0  0  0  0999 V2000
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   12.0842    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1643    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247    7.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6707    5.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3943    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8317    7.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   12.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 50  1  0  0  0  0
 11 42  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  3  0  0  0  0
 13 48  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  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 66  1  1  0  0  0
 41 43  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 56  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 62  1  0  0  0  0
 59 63  2  0  0  0  0
 60 64  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (749)
1369

>  <Formula> (749)
C39H32ClF10N7O5S2

>  <MolWeight> (749)
968.282312

>  <Cat> (749)
S9633

>  <Name> (749)
GS-6207

>  <Synonyms> (749)
Lenacapavir

>  <Target> (749)
HIV Protease

>  <Form> (749)
Free base

>  <CAS> (749)
2189684-44-2

>  <URL> (749)
https://www.selleckchem.com/products/gs-6207.html

$$$$
Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)met...
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3172    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    7.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   10.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880    5.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    3.2072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6520    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1328    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  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
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  6  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22  8  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (750)
1389

>  <Formula> (750)
C19H17F2N3NaO5

>  <MolWeight> (750)
428.3419564

>  <Cat> (750)
E4468

>  <Name> (750)
Cabotegravir Sodium

>  <Synonyms> (750)
GSK-1265744 sodium

>  <Target> (750)
Integrase

>  <Form> (750)
Sodium

>  <CAS> (750)
1051375-13-3

>  <URL> (750)
https://www.selleckchem.com/products/cabotegravir-sodium.html

$$$$
Saquinavir mesylate
csChFnd80/03272413172D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.6684   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021   10.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   14.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   15.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   12.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   13.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   14.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684   16.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   19.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1391

>  <Formula> (751)
C39H54N6O8S

>  <MolWeight> (751)
766.94646

>  <Cat> (751)
E4466

>  <Name> (751)
Saquinavir Mesylate

>  <Synonyms> (751)
Ro 31-8959/003

>  <Target> (751)
HIV Protease

>  <Form> (751)
Mesylate 

>  <CAS> (751)
149845-06-7

>  <URL> (751)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Benzenemethanamine, N-methyl-2-(1-naphthalenylthio)-, hydrochloride (1:1)
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.6201    5.5411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    8.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  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
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (752)
1443

>  <Formula> (752)
C18H18ClNS

>  <MolWeight> (752)
315.86022

>  <Cat> (752)
E2982

>  <Name> (752)
IFN alpha-IFNAR-IN-1 hydrochloride

>  <Target> (752)
IFN

>  <Form> (752)
Hydrochloride

>  <CAS> (752)
2070014-98-9

>  <URL> (752)
https://www.selleckchem.com/products/ifn-alpha-ifnar-in-1-hydrochloride.html

$$$$
Fialuridine
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3514    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    4.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4958    1.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7417    3.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    1.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7722    2.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0012    4.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  4  5  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9  1  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11  3  1  1  0  0  0
 11 12  1  0  0  0  0
 12  4  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (753)
1496

>  <Formula> (753)
C9H10FIN2O5

>  <MolWeight> (753)
372.0889732

>  <Cat> (753)
E1709

>  <Name> (753)
Fialuridine

>  <Synonyms> (753)
FIAU; DRG-0098; NSC 678514

>  <Target> (753)
CMV

>  <Form> (753)
Free base

>  <CAS> (753)
69123-98-4

>  <URL> (753)
https://www.selleckchem.com/products/fialuridine.html

$$$$
2-[[5-[(2-Methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetamide
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    5.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376    7.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139    9.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    8.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  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
 21 23  1  0  0  0  0
 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> (754)
1547

>  <Formula> (754)
C18H18N4O2S

>  <MolWeight> (754)
354.42612

>  <Cat> (754)
E1436

>  <Name> (754)
A2ti-2

>  <Target> (754)
Anti-infection

>  <Form> (754)
free base

>  <CAS> (754)
482646-13-9

>  <URL> (754)
https://www.selleckchem.com/products/a2ti-2.html

$$$$
2-[[4-(2-Ethylphenyl)-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]...
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    5.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376    7.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    7.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    8.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139    9.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    8.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  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
 16 17  2  0  0  0  0
 16 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (755)
1554

>  <Formula> (755)
C20H22N4O2S

>  <MolWeight> (755)
382.47928

>  <Cat> (755)
E1421

>  <Name> (755)
A2ti-1

>  <Target> (755)
Anti-infection

>  <Form> (755)
free base

>  <CAS> (755)
570390-00-0

>  <URL> (755)
https://www.selleckchem.com/products/a2ti-1.html

$$$$
3-[[5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl]methyl]-1,3-dihydro-1...
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7074    6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    3.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    6.0254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    3.0127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893    8.5932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293    8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893   10.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893    7.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    6.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    6.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    5.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    9.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    5.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693    5.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3603    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6805    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  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
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  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
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  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  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (756)
1557

>  <Formula> (756)
C21H20ClF3N4O3S

>  <MolWeight> (756)
500.9217096

>  <Cat> (756)
E1398

>  <Name> (756)
Rilematovir

>  <Synonyms> (756)
JNJ-678, JNJ-53718678

>  <Target> (756)
RSV

>  <Form> (756)
free base

>  <CAS> (756)
1383450-81-4

>  <URL> (756)
https://www.selleckchem.com/products/rilematovir.html

$$$$
(5S,5â²S)-5,5â²-[(2,2â²-Dichloro[1,1â²-biphenyl]-3,3â²-diyl)bis[(3-methoxy-5
csChFnd80/03272413172D

 48 53  0  0  1  0  0  0  0  0999 V2000
   12.4986    6.6684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    5.3347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386   12.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0486    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8186    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3873    3.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1986    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7386    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8850    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7406    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1286    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6602    5.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5023    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9803    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (757)
1568

>  <Formula> (757)
C34H36Cl2N8O4

>  <MolWeight> (757)
691.60684

>  <Cat> (757)
E1322

>  <Name> (757)
GS-4224

>  <Synonyms> (757)
Evixapodlin, PD-1/PD-L1-IN 7

>  <Target> (757)
PD-1/PD-L1

>  <Form> (757)
free base

>  <CAS> (757)
2374856-75-2

>  <URL> (757)
https://www.selleckchem.com/products/gs-4224.html

$$$$
