ABT-888(Veliparib).cdx
csChFnd80/05152013472D

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ABT-888 (Veliparib)

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PARP 

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Free Base

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912444-00-9

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http://www.selleckchem.com/products/ABT-888.html

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untitled.cdx
csChFnd80/05152013472D

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Panobinostat (LBH589)

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HDAC 

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Free Base

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404950-80-7

>  <URL> (2)
http://www.selleckchem.com/products/LBH-589.html

$$$$
AR-42.cdx
csChFnd80/05152013472D

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C18H20N2O3

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AR-42 (HDAC-42)

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HDAC 

>  <Form> (3)
Free Base

>  <CAS> (3)
935881-37-1

>  <URL> (3)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

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1.cdx
csChFnd80/05152013472D

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26

>  <Formula> (4)
C19H16N4O3

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S1038

>  <Name> (4)
PI-103

>  <Synonyms> (4)
N/A

>  <Target> (4)
DNA-PK, PI3K, mTOR

>  <Form> (4)
Free Base

>  <CAS> (4)
371935-74-9

>  <URL> (4)
http://www.selleckchem.com/products/PI-103.html

$$$$
vorinostat.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (5)
31

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C14H20N2O3

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Vorinostat (SAHA, MK0683)

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>  <Target> (5)
HDAC

>  <Form> (5)
Free Base

>  <CAS> (5)
149647-78-9

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (6)
32

>  <Formula> (6)
C23H28N8OS

>  <MolWeight> (6)
464.58642

>  <Cat> (6)
S1048

>  <Name> (6)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
Aurora Kinase

>  <Form> (6)
Free Base

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

>  <URL> (6)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (7)
33

>  <Formula> (7)
C14H23Cl2N3O

>  <MolWeight> (7)
320.25792

>  <Cat> (7)
S1049

>  <Name> (7)
Y-27632 2HCl

>  <Synonyms> (7)
N/A

>  <Target> (7)
ROCK

>  <Form> (7)
Dihydrochloride

>  <CAS> (7)
129830-38-2

>  <URL> (7)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (8)
35

>  <Formula> (8)
C21H20N4O3

>  <MolWeight> (8)
376.4085

>  <Cat> (8)
S1053

>  <Name> (8)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (8)
SNDX-275

>  <Target> (8)
HDAC 

>  <Form> (8)
Free Base

>  <CAS> (8)
209783-80-2

>  <URL> (8)
http://www.selleckchem.com/products/MS-275.html

$$$$
AZD2281.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (9)
38

>  <Formula> (9)
C24H23FN4O3

>  <MolWeight> (9)
434.4628232

>  <Cat> (9)
S1060

>  <Name> (9)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (9)
KU-0059436 

>  <Target> (9)
PARP 

>  <Form> (9)
Free Base

>  <CAS> (9)
763113-22-0

>  <URL> (9)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
NVP-AUY922 .cdx
csChFnd80/05152013472D

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PARP 

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Free Base

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160003-66-7

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HDAC 

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783355-60-2

>  <URL> (13)
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587871-26-9

>  <URL> (14)
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M  END
>  <Mol_ID> (15)
59

>  <Formula> (15)
C22H25N3O3

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379.4522

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S1095

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LAQ824 (Dacinostat)

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NVP-LAQ824

>  <Target> (15)
HDAC 

>  <Form> (15)
Free Base

>  <CAS> (15)
404951-53-7

>  <URL> (15)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

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>  <Mol_ID> (16)
60

>  <Formula> (16)
C19H21FN3O5P

>  <MolWeight> (16)
421.3593042

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S1098

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Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (16)
AG-014447 

>  <Target> (16)
PARP 

>  <Form> (16)
Phosphate

>  <CAS> (16)
459868-92-9

>  <URL> (16)
http://www.selleckchem.com/products/AG-014699.html

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>  <Mol_ID> (17)
61

>  <Formula> (17)
C25H15ClF2N4O2

>  <MolWeight> (17)
476.8620064

>  <Cat> (17)
S1100

>  <Name> (17)
MLN8054

>  <Synonyms> (17)
N/A

>  <Target> (17)
Aurora Kinase

>  <Form> (17)
Free Base

>  <CAS> (17)
869363-13-3

>  <URL> (17)
http://www.selleckchem.com/products/MLN8054.html

$$$$
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>  <Mol_ID> (18)
66

>  <Formula> (18)
C19H17NO3

>  <MolWeight> (18)
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>  <Cat> (18)
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LY294002

>  <Synonyms> (18)
N/A

>  <Target> (18)
PI3K 

>  <Form> (18)
Free Base

>  <CAS> (18)
154447-36-6

>  <URL> (18)
http://www.selleckchem.com/products/LY294002.html

$$$$
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>  <Formula> (19)
C26H30N6O3

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Danusertib (PHA-739358)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (19)
Free Base

>  <CAS> (19)
827318-97-8

>  <URL> (19)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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>  <Mol_ID> (20)
70

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C28H39N7O3

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S1109

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BI 2536

>  <Synonyms> (20)
N/A

>  <Target> (20)
PLK

>  <Form> (20)
Free Base

>  <CAS> (20)
755038-02-9

>  <URL> (20)
http://www.selleckchem.com/products/BI-2536.html

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726169-73-9.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (21)
76

>  <Formula> (21)
C23H20N6O

>  <MolWeight> (21)
396.4445

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S1122

>  <Name> (21)
Mocetinostat (MGCD0103)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
HDAC 

>  <Form> (21)
Free Base

>  <CAS> (21)
726169-73-9

>  <URL> (21)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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>  <Mol_ID> (22)
77

>  <Formula> (22)
C25H24ClN7OS

>  <MolWeight> (22)
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>  <Cat> (22)
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>  <Name> (22)
SRT1720 HCl

>  <Synonyms> (22)
N/A

>  <Target> (22)
Sirtuin

>  <Form> (22)
Hydrochloride

>  <CAS> (22)
1001645-58-4

>  <URL> (22)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
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>  <Mol_ID> (23)
78

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C7H8N2O

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PARP 

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Free Base

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3544-24-9

>  <URL> (23)
http://www.selleckchem.com/products/INO-1001.html

$$$$
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1028486-01-2

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Bcr-Abl, JAK, Aurora Kinase

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896466-04-9

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http://www.selleckchem.com/products/AT9283.html

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>  <Target> (26)
CDK 

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Free Base

>  <CAS> (26)
345627-80-7

>  <URL> (26)
http://www.selleckchem.com/products/SNS-032.html

$$$$
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Aurora Kinase

>  <Form> (27)
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722544-51-6

>  <URL> (27)
http://www.selleckchem.com/products/AZD1152-HQPA.html

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>  <Mol_ID> (28)
91

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Docetaxel (Taxotere)

>  <Synonyms> (28)
N/A 

>  <Target> (28)
Microtubule Associated

>  <Form> (28)
Free Base

>  <CAS> (28)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (29)
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>  <Formula> (29)
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>  <MolWeight> (29)
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>  <Name> (29)
Paclitaxel (Taxol)

>  <Synonyms> (29)
N/A 

>  <Target> (29)
Microtubule Associated

>  <Form> (29)
Free Base

>  <CAS> (29)
33069-62-4

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

$$$$
Capecitabine.cdx
csChFnd80/05152013472D

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Capecitabine (Xeloda)

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DNA/RNA Synthesis

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Free Base

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154361-50-9

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

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ABT-751 (E7010)

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N/A

>  <Target> (31)
Microtubule Associated

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Free Base

>  <CAS> (31)
141430-65-1

>  <URL> (31)
http://www.selleckchem.com/products/ABT-751.html

$$$$
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csChFnd80/05152013472D

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104

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BIIB021

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CNF2024

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HSP

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Free Base

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848695-25-0

>  <URL> (32)
http://www.selleckchem.com/products/BIIB021.html

$$$$
XAV-939.cdx
csChFnd80/05152013472D

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109

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C14H11F3N2OS

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S1180

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XAV-939

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N/A 

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Wnt/beta-catenin

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Free Base

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284028-89-3

>  <URL> (33)
http://www.selleckchem.com/products/XAV-939.html

$$$$
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>  <Mol_ID> (34)
110

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Flt, Aurora Kinase, VEGFR

>  <Form> (34)
Tartaric Acid 

>  <CAS> (34)
934353-76-1

>  <URL> (34)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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>  <Mol_ID> (35)
114

>  <Formula> (35)
C21H17NO3

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S1186

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BIBR1532

>  <Synonyms> (35)
N/A

>  <Target> (35)
Telomerase

>  <Form> (35)
Free Base

>  <CAS> (35)
321674-73-1

>  <URL> (35)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (36)
119

>  <Formula> (36)
C21H22N4O6S

>  <MolWeight> (36)
458.48758

>  <Cat> (36)
S1192

>  <Name> (36)
Raltitrexed (Tomudex)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
DNA/RNA Synthesis

>  <Form> (36)
Free Base

>  <CAS> (36)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (37)
120

>  <Formula> (37)
C24H26N4O4

>  <MolWeight> (37)
434.48764

>  <Cat> (37)
S1194

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CUDC-101

>  <Synonyms> (37)
N/A

>  <Target> (37)
HDAC, EGFR, HER2

>  <Form> (37)
Free Base

>  <CAS> (37)
1012054-59-9

>  <URL> (37)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (38)
122

>  <Formula> (38)
C10H12ClN5O3

>  <MolWeight> (38)
285.68698

>  <Cat> (38)
S1199

>  <Name> (38)
Cladribine

>  <Synonyms> (38)
Leustatin

>  <Target> (38)
DNA/RNA Synthesis

>  <Form> (38)
Free Base

>  <CAS> (38)
4291-63-8

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05152013472D

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 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (39)
126

>  <Formula> (39)
C27H30ClNO11

>  <MolWeight> (39)
579.9802

>  <Cat> (39)
S1208

>  <Name> (39)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (39)
N/A 

>  <Target> (39)
Topoisomerase

>  <Form> (39)
Hydrochloride

>  <CAS> (39)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/05152013472D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (40)
127

>  <Formula> (40)
C4H3FN2O2

>  <MolWeight> (40)
130.0772232

>  <Cat> (40)
S1209

>  <Name> (40)
Adrucil (Fluorouracil)

>  <Synonyms> (40)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (40)
DNA/RNA Synthesis

>  <Form> (40)
Free Base

>  <CAS> (40)
51-21-8

>  <URL> (40)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05152013472D

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   13.3621    6.3122    0.0000 O   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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  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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 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> (41)
128

>  <Formula> (41)
C20H22N8O5

>  <MolWeight> (41)
454.43928

>  <Cat> (41)
S1210

>  <Name> (41)
Abitrexate (Methotrexate)

>  <Synonyms> (41)
Methotrexate, Rheumatrex, Trexall

>  <Target> (41)
DHFR

>  <Form> (41)
Free Base

>  <CAS> (41)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/05152013472D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    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
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   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    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
    0.0000    4.2000    0.0000 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6006    0.9058    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  5  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 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
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (42)
129

>  <Formula> (42)
C16H22Cl3N3O2

>  <MolWeight> (42)
394.72378

>  <Cat> (42)
S1212

>  <Name> (42)
Bendamustine HCL 

>  <Synonyms> (42)
Ribomustin, Treanda, SDX-105

>  <Target> (42)
DNA/RNA Synthesis

>  <Form> (42)
Hydrochloride

>  <CAS> (42)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/05152013472D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5644    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
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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
  2 10  1  0  0  0  0
  6 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (43)
130

>  <Formula> (43)
C11H15N5O5

>  <MolWeight> (43)
297.2673

>  <Cat> (43)
S1213

>  <Name> (43)
Nelarabine (Arranon)

>  <Synonyms> (43)
Arranon

>  <Target> (43)
DNA/RNA Synthesis 

>  <Form> (43)
Free Base

>  <CAS> (43)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/05152013472D

 20 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
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    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (44)
131

>  <Formula> (44)
C10H11ClFN5O3

>  <MolWeight> (44)
303.6774432

>  <Cat> (44)
S1218

>  <Name> (44)
Clofarabine

>  <Synonyms> (44)
Clolar, Evoltra

>  <Target> (44)
DNA/RNA Synthesis

>  <Form> (44)
Free Base

>  <CAS> (44)
123318-82-1

>  <URL> (44)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/05152013472D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (45)
133

>  <Formula> (45)
C11H17ClN4O4

>  <MolWeight> (45)
304.73008

>  <Cat> (45)
S1222

>  <Name> (45)
Dexrazoxane Hydrochloride

>  <Synonyms> (45)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (45)
Others

>  <Form> (45)
Hydrochloride

>  <CAS> (45)
149003-01-0

>  <URL> (45)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/05152013472D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 37  1  1  0  0  0
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 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (46)
134

>  <Formula> (46)
C27H30ClNO11

>  <MolWeight> (46)
579.9802

>  <Cat> (46)
S1223

>  <Name> (46)
Epirubicin Hydrochloride

>  <Synonyms> (46)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (46)
Topoisomerase 

>  <Form> (46)
Hydrochloride

>  <CAS> (46)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/05152013472D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    5.8552    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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 34 35  1  0  0  0  0
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 36 40  1  1  0  0  0
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 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (47)
135

>  <Formula> (47)
C29H32O13

>  <MolWeight> (47)
588.55658

>  <Cat> (47)
S1225

>  <Name> (47)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (47)
Vepesid 

>  <Target> (47)
Topoisomerase

>  <Form> (47)
Free Base

>  <CAS> (47)
33419-42-0

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/05152013472D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
  2 11  1  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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 12  7  1  6  0  0  0
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 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (48)
138

>  <Formula> (48)
C10H13FN5O7P

>  <MolWeight> (48)
365.2116842

>  <Cat> (48)
S1229

>  <Name> (48)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (48)
N/A 

>  <Target> (48)
DNA/RNA Synthesis

>  <Form> (48)
Phosphate

>  <CAS> (48)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/05152013472D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    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  1  0  0  0  0
  6  1  2  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
  8 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  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 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 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 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (49)
139

>  <Formula> (49)
C23H24ClN3O5

>  <MolWeight> (49)
457.90676

>  <Cat> (49)
S1231

>  <Name> (49)
Topotecan HCl

>  <Synonyms> (49)
Hycamtin, NSC 609699

>  <Target> (49)
Topoisomerase 

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
119413-54-6

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05152013472D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    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  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  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  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (50)
142

>  <Formula> (50)
C6H6N6O2

>  <MolWeight> (50)
194.15084

>  <Cat> (50)
S1237

>  <Name> (50)
Temozolomide

>  <Synonyms> (50)
Methazolastone, Temodar, Temodal

>  <Target> (50)
DNA/RNA Synthesis

>  <Form> (50)
Free Base

>  <CAS> (50)
85622-93-1

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

$$$$
Altretamine.cdx
csChFnd80/05152013472D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (51)
161

>  <Formula> (51)
C9H18N6

>  <MolWeight> (51)
210.27942

>  <Cat> (51)
S1278

>  <Name> (51)
Altretamine (Hexalen)

>  <Synonyms> (51)
Hexalen

>  <Target> (51)
DNA alkylator

>  <Form> (51)
Free Base

>  <CAS> (51)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/05152013472D

 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
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    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
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (52)
168

>  <Formula> (52)
C11H16FN3O3

>  <MolWeight> (52)
257.2614432

>  <Cat> (52)
S1289

>  <Name> (52)
Carmofur

>  <Synonyms> (52)
HCFU

>  <Target> (52)
Antimetabolites

>  <Form> (52)
Free Base

>  <CAS> (52)
61422-45-5

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

$$$$
Hydroxyurea.cdx
csChFnd80/05152013472D

  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> (53)
185

>  <Formula> (53)
CH4N2O2

>  <MolWeight> (53)
76.05466

>  <Cat> (53)
S1896

>  <Name> (53)
Hydroxyurea (Cytodrox)

>  <Synonyms> (53)
Hydrea, Biosupressin

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Free Base

>  <CAS> (53)
127-07-1

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

$$$$
Nicotinamide.cdx
csChFnd80/05152013472D

  9  9  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 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
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    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
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (54)
188

>  <Formula> (54)
C6H6N2O

>  <MolWeight> (54)
122.12464

>  <Cat> (54)
S1899

>  <Name> (54)
Nicotinamide (Vitamin B3)

>  <Synonyms> (54)
Niacinamide

>  <Target> (54)
Sirtuin

>  <Form> (54)
Free Base

>  <CAS> (54)
98-92-0

>  <URL> (54)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/05152013472D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    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
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    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
  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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (55)
191

>  <Formula> (55)
C6H9N3O3

>  <MolWeight> (55)
171.15396

>  <Cat> (55)
S1907

>  <Name> (55)
Metronidazole (Flagyl)

>  <Synonyms> (55)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (55)
DNA/RNA Synthesis

>  <Form> (55)
Free Base

>  <CAS> (55)
443-48-1

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

$$$$

csChFnd80/05152013472D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 19  9  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (56)
196

>  <Formula> (56)
C25H30ClN3

>  <MolWeight> (56)
407.9788

>  <Cat> (56)
S1917

>  <Name> (56)
Crystal violet 

>  <Synonyms> (56)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (56)
Others

>  <Form> (56)
quaternary-N chloride salt

>  <CAS> (56)
548-62-9

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

$$$$
Floxuridine.cdx
csChFnd80/05152013472D

 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
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (57)
205

>  <Formula> (57)
C9H11FN2O5

>  <MolWeight> (57)
246.1924432

>  <Cat> (57)
S1299

>  <Name> (57)
Floxuridine

>  <Synonyms> (57)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (57)
DNA/RNA Synthesis

>  <Form> (57)
Free Base

>  <CAS> (57)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/05152013472D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   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> (58)
206

>  <Formula> (58)
C8H9FN2O3

>  <MolWeight> (58)
200.1670632

>  <Cat> (58)
S1300

>  <Name> (58)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (58)
N/A

>  <Target> (58)
DNA/RNA Synthesis

>  <Form> (58)
Free Base

>  <CAS> (58)
17902-23-7

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

$$$$
Ifosfamide.cdx
csChFnd80/05152013472D

 14 14  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
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    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  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
  4 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (59)
208

>  <Formula> (59)
C7H15Cl2N2O2P

>  <MolWeight> (59)
261.085961

>  <Cat> (59)
S1302

>  <Name> (59)
Ifosfamide

>  <Synonyms> (59)
Mitoxana, Ifex

>  <Target> (59)
DNA/RNA Synthesis

>  <Form> (59)
Free Base

>  <CAS> (59)
3778-73-2

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

$$$$
Mercaptopurine.cdx
csChFnd80/05152013472D

 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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    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    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
M  END
>  <Mol_ID> (60)
210

>  <Formula> (60)
C5H4N4S

>  <MolWeight> (60)
152.17706

>  <Cat> (60)
S1305

>  <Name> (60)
Mercaptopurine (6-MP)

>  <Synonyms> (60)
N/A

>  <Target> (60)
DNA/RNA Synthesis 

>  <Form> (60)
Free Base

>  <CAS> (60)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/05152013472D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  7  1  1  0  0  0
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  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 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
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (61)
211

>  <Formula> (61)
C8H15N3O7

>  <MolWeight> (61)
265.2206

>  <Cat> (61)
S1312

>  <Name> (61)
Streptozotocin (STZ)

>  <Synonyms> (61)
NSC-85998

>  <Target> (61)
DNA alkylator

>  <Form> (61)
Free Base

>  <CAS> (61)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (62)
214

>  <Formula> (62)
C15H20O2

>  <MolWeight> (62)
232.3181

>  <Cat> (62)
S1319

>  <Name> (62)
Costunolide

>  <Synonyms> (62)
N/A

>  <Target> (62)
Telomerase

>  <Form> (62)
Free Base

>  <CAS> (62)
553-21-9

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

$$$$
Flupirtine maleate.cdx
csChFnd80/05152013472D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  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> (63)
222

>  <Formula> (63)
C19H21FN4O6

>  <MolWeight> (63)
420.3916432

>  <Cat> (63)
S1334

>  <Name> (63)
Flupirtine maleate

>  <Synonyms> (63)
Katadolon

>  <Target> (63)
Antimetabolites

>  <Form> (63)
Maleate

>  <CAS> (63)
75507-68-5

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

$$$$
Gatifloxacin.cdx
csChFnd80/05152013472D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   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
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    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    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
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (64)
223

>  <Formula> (64)
C19H22FN3O4

>  <MolWeight> (64)
375.3940832

>  <Cat> (64)
S1340

>  <Name> (64)
Gatifloxacin

>  <Synonyms> (64)
AM-1155, CG5501, BMS-206584

>  <Target> (64)
Topoisomerase

>  <Form> (64)
Free Base

>  <CAS> (64)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/05152013472D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.1000    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
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  4  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (65)
224

>  <Formula> (65)
C15H10O5

>  <MolWeight> (65)
270.2369

>  <Cat> (65)
S1342

>  <Name> (65)
Genistein

>  <Synonyms> (65)
N/A

>  <Target> (65)
Topoisomerase
EGFR

>  <Form> (65)
Free Base

>  <CAS> (65)
446-72-0

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

$$$$
EpothiloneB.cdx
csChFnd80/05152013472D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    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    2.1000    0.0000 C   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
    2.4207    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2706    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  4  7  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
 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
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 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 21  2  0  0  0  0
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 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
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 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (66)
234

>  <Formula> (66)
C27H41NO6S

>  <MolWeight> (66)
507.68254

>  <Cat> (66)
S1364

>  <Name> (66)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (66)
N/A 

>  <Target> (66)
Microtubule Associated

>  <Form> (66)
Free Base

>  <CAS> (66)
152044-54-7

>  <URL> (66)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
Amonafide.cdx
csChFnd80/05152013472D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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AS1413, Xanafide, Quinamed

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Free Base

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69408-81-7

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

$$$$
resveratrol.cdx
csChFnd80/05152013472D

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N/A

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Sirtuin

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Free Base

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501-36-0

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

$$$$
Droxinostat.cdx
csChFnd80/05152013472D

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S1422

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Droxinostat

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N/A

>  <Target> (69)
HDAC 

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Free Base

>  <CAS> (69)
99873-43-5

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

$$$$
Thiazovivin.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (70)
285

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C15H13N5OS

>  <MolWeight> (70)
311.36162

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S1459

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Thiazovivin

>  <Synonyms> (70)
N/A

>  <Target> (70)
ROCK

>  <Form> (70)
Free Base

>  <CAS> (70)
1226056-71-8

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/05152013472D

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291

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C21H25ClFN3O4

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S1465

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Moxifloxacin hydrochloride

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Avelox, Avalox

>  <Target> (71)
Topoisomerase

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Hydrochloride

>  <CAS> (71)
186826-86-8

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

$$$$
GSK429286A.cdx
csChFnd80/05152013472D

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864082-47-3

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HDAC 

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852475-26-4

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http://www.selleckchem.com/products/MC1568.html

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PHA-793887

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N/A

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CDK

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Free Base

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718630-59-2

>  <URL> (74)
http://www.selleckchem.com/products/PHA-793887.html

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PI3K, VEGFR

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Free Base

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593960-11-3

>  <URL> (75)
http://www.selleckchem.com/products/PIK-93.html

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csChFnd80/05152013472D

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309

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STAT, DNA/RNA Synthesis

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21679-14-1

>  <URL> (76)
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  2 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
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (85)
350

>  <Formula> (85)
C30H33N3O5S

>  <MolWeight> (85)
547.66512

>  <Cat> (85)
S1570

>  <Name> (85)
KU-60019

>  <Synonyms> (85)
N/A

>  <Target> (85)
ATM 

>  <Form> (85)
Free Base

>  <CAS> (85)
925701-49-1

>  <URL> (85)
http://www.selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
csChFnd80/05152013472D

 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
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    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
  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
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (86)
352

>  <Formula> (86)
C14H18ClN3O2S

>  <MolWeight> (86)
327.82962

>  <Cat> (86)
S1573

>  <Name> (86)
Fasudil HCl (HA-1077)

>  <Synonyms> (86)
AT-877 

>  <Target> (86)
ROCK

>  <Form> (86)
Hydrochloride

>  <CAS> (86)
105628-07-7

>  <URL> (86)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Adenosine.cdx
csChFnd80/05152013472D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    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  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  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  2  0  0  0  0
 14  7  1  0  0  0  0
 11 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 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (87)
389

>  <Formula> (87)
C10H13N5O4

>  <MolWeight> (87)
267.24132

>  <Cat> (87)
S1647

>  <Name> (87)
Adenosine (Adenocard)

>  <Synonyms> (87)
Adenocard

>  <Target> (87)
Others

>  <Form> (87)
Free Base

>  <CAS> (87)
58-61-7

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05152013472D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    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
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  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  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (88)
396

>  <Formula> (88)
C20H28O2

>  <MolWeight> (88)
300.43512

>  <Cat> (88)
S1653

>  <Name> (88)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (88)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (88)
Retinoid Receptor

>  <Form> (88)
Free Base

>  <CAS> (88)
302-79-4

>  <URL> (88)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/05152013472D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   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 N   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
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (89)
402

>  <Formula> (89)
C4H4FN3O

>  <MolWeight> (89)
129.0924632

>  <Cat> (89)
S1666

>  <Name> (89)
Flucytosine (Ancobon)

>  <Synonyms> (89)
5-fluorocytosine, Ancotil

>  <Target> (89)
Antifection

>  <Form> (89)
Free Base

>  <CAS> (89)
2022-85-7

>  <URL> (89)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/05152013472D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    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
  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
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (90)
416

>  <Formula> (90)
C6H14O6S2

>  <MolWeight> (90)
246.30176

>  <Cat> (90)
S1692

>  <Name> (90)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (90)
Myleran, Busulfex

>  <Target> (90)
NULL

>  <Form> (90)
Free Base

>  <CAS> (90)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05152013472D

 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
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    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  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> (91)
417

>  <Formula> (91)
C9H11F2N3O4

>  <MolWeight> (91)
263.1981464

>  <Cat> (91)
S1714

>  <Name> (91)
Gemcitabine (Gemzar)

>  <Synonyms> (91)
Gemzar

>  <Target> (91)
Autophagy,DNA/RNA Synthesis

>  <Form> (91)
Free Base

>  <CAS> (91)
95058-81-4 

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

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/05152013472D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (92)
421

>  <Formula> (92)
C10H12N4O3

>  <MolWeight> (92)
236.22728

>  <Cat> (92)
S1702

>  <Name> (92)
Didanosine (Videx)

>  <Synonyms> (92)
Videx EC 

>  <Target> (92)
NULL

>  <Form> (92)
Free Base

>  <CAS> (92)
69655-05-6

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05152013472D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (93)
422

>  <Formula> (93)
C16H31NaO4

>  <MolWeight> (93)
310.40471

>  <Cat> (93)
S1703

>  <Name> (93)
Divalproex sodium

>  <Synonyms> (93)
Depakote, Epival

>  <Target> (93)
HDAC

>  <Form> (93)
Sodium Salt

>  <CAS> (93)
76584-70-8

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

$$$$
HIVID (zalcitabine).cdx
csChFnd80/05152013472D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (94)
432

>  <Formula> (94)
C9H13N3O3

>  <MolWeight> (94)
211.21782

>  <Cat> (94)
S1719

>  <Name> (94)
Zalcitabine

>  <Synonyms> (94)
Hivid, Dideoxycytidine 

>  <Target> (94)
Reverse Transcriptase

>  <Form> (94)
Free Base

>  <CAS> (94)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/05152013472D

 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
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    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  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 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (95)
433

>  <Formula> (95)
C9H7N7O2S

>  <MolWeight> (95)
277.26258

>  <Cat> (95)
S1721

>  <Name> (95)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (95)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (95)
Rho

>  <Form> (95)
Free Base

>  <CAS> (95)
446-86-6

>  <URL> (95)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/05152013472D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    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
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    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
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 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> (96)
436

>  <Formula> (96)
C15H22O3

>  <MolWeight> (96)
250.33338

>  <Cat> (96)
S1729

>  <Name> (96)
Gemfibrozil (Lopid)

>  <Synonyms> (96)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (96)
PPAR

>  <Form> (96)
Free Base

>  <CAS> (96)
25812-30-0

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/05152013472D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  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  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> (97)
445

>  <Formula> (97)
C15H14N4O

>  <MolWeight> (97)
266.29786

>  <Cat> (97)
S1742

>  <Name> (97)
Nevirapine (Viramune)

>  <Synonyms> (97)
Viramune, BI-RG 587

>  <Target> (97)
Reverse Transcriptase

>  <Form> (97)
Free Base

>  <CAS> (97)
129618-40-2

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

$$$$
Thiotepa.cdx
csChFnd80/05152013472D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    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  2  1  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  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  4  1  0  0  0  0
M  END
>  <Mol_ID> (98)
456

>  <Formula> (98)
C6H12N3PS

>  <MolWeight> (98)
189.218341

>  <Cat> (98)
S1775

>  <Name> (98)
Thiotepa (Thioplex)

>  <Synonyms> (98)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (98)
Others

>  <Form> (98)
Free Base

>  <CAS> (98)
52-24-4

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/05152013472D

 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> (99)
458

>  <Formula> (99)
C10H11F3N2O5

>  <MolWeight> (99)
296.1999496

>  <Cat> (99)
S1778

>  <Name> (99)
Trifluridine (Viroptic)

>  <Synonyms> (99)
Viroptic, Trifluorothymidine

>  <Target> (99)
NULL

>  <Form> (99)
Free Base

>  <CAS> (99)
70-00-8

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    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  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  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 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (100)
459

>  <Formula> (100)
C8H12N4O5

>  <MolWeight> (100)
244.20468

>  <Cat> (100)
S1782

>  <Name> (100)
Azacitidine (Vidaza)

>  <Synonyms> (100)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (100)
DNA/RNA Synthesis

>  <Form> (100)
Free Base

>  <CAS> (100)
320-67-2

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/05152013472D

 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> (101)
460

>  <Formula> (101)
C10H13N5O4

>  <MolWeight> (101)
267.24132

>  <Cat> (101)
S1784

>  <Name> (101)
Vidarabine (Vira-A)

>  <Synonyms> (101)
Vira-A

>  <Target> (101)
5-alpha Reductase 

>  <Form> (101)
Free Base

>  <CAS> (101)
5536-17-4

>  <URL> (101)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/05152013472D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    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
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  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
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 16 11  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (102)
461

>  <Formula> (102)
C32H32O13S

>  <MolWeight> (102)
656.65368

>  <Cat> (102)
S1787

>  <Name> (102)
Teniposide (Vumon)

>  <Synonyms> (102)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (102)
Topoisomerase

>  <Form> (102)
Free Base

>  <CAS> (102)
29767-20-2

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

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/05152013472D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  2  0  0  0  0
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  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
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 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (103)
462

>  <Formula> (103)
C43H51N3O11

>  <MolWeight> (103)
785.87854

>  <Cat> (103)
S1790

>  <Name> (103)
Rifaximin (Xifaxan)

>  <Synonyms> (103)
Rifacol, Fatroximin

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

>  <CAS> (103)
80621-81-4

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/05152013472D

 25 26  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 Cl  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
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   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
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  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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M  END
>  <Mol_ID> (104)
465

>  <Formula> (104)
C20H21ClO4

>  <MolWeight> (104)
360.83134

>  <Cat> (104)
S1794

>  <Name> (104)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (104)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (104)
NULL

>  <Form> (104)
Free Base

>  <CAS> (104)
49562-28-9

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

$$$$
CEENU (lomustine).cdx
csChFnd80/05152013472D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    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
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (105)
476

>  <Formula> (105)
C9H16ClN3O2

>  <MolWeight> (105)
233.69524

>  <Cat> (105)
S1840

>  <Name> (105)
Lomustine (CeeNU)

>  <Synonyms> (105)
CCNU 

>  <Target> (105)
DNA/RNA Synthesis

>  <Form> (105)
Free Base

>  <CAS> (105)
13010-47-4

>  <URL> (105)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
Daidzein.cdx
csChFnd80/05152013472D

 19 21  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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    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
 10 11  2  0  0  0  0
  2 12  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (106)
480

>  <Formula> (106)
C15H10O4

>  <MolWeight> (106)
254.2375

>  <Cat> (106)
S1849

>  <Name> (106)
Daidzein

>  <Synonyms> (106)
N/A

>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <CAS> (106)
486-66-8 

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

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/05152013472D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    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
    7.2662    3.4951    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
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    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    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    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
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 20 21  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 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (107)
483

>  <Formula> (107)
C18H20FN3O4

>  <MolWeight> (107)
361.3675032

>  <Cat> (107)
S1940

>  <Name> (107)
Levofloxacin (Levaquin)

>  <Synonyms> (107)
Fluoroquinolone

>  <Target> (107)
Topoisomerase

>  <Form> (107)
Free Base

>  <CAS> (107)
100986-85-4

>  <URL> (107)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
Methoxsalen.cdx
csChFnd80/05152013472D

 16 18  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
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    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (108)
487

>  <Formula> (108)
C12H8O4

>  <MolWeight> (108)
216.18952

>  <Cat> (108)
S1952

>  <Name> (108)
Methoxsalen (Oxsoralen)

>  <Synonyms> (108)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (108)
P450 (e.g. CYP17)

>  <Form> (108)
Free Base

>  <CAS> (108)
298-81-7

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

$$$$
pyrimethamine.cdx
csChFnd80/05152013472D

 17 18  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
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    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    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
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (109)
499

>  <Formula> (109)
C12H13ClN4

>  <MolWeight> (109)
248.71142

>  <Cat> (109)
S2006

>  <Name> (109)
Pyrimethamine

>  <Synonyms> (109)
Daraprim

>  <Target> (109)
NULL

>  <Form> (109)
Free Base

>  <CAS> (109)
58-14-0

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

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/05152013472D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    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
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 10 11  1  0  0  0  0
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 17 12  1  0  0  0  0
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 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (110)
537

>  <Formula> (110)
C19H21ClN2O3S

>  <MolWeight> (110)
392.89964

>  <Cat> (110)
S2046

>  <Name> (110)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
P450 (e.g. CYP17)

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
112529-15-4

>  <URL> (110)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/05152013472D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
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 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (111)
546

>  <Formula> (111)
C15H17FN4O3

>  <MolWeight> (111)
320.3188832

>  <Cat> (111)
S1756

>  <Name> (111)
Enoxacin (Penetrex)

>  <Synonyms> (111)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (111)
Topoisomerase

>  <Form> (111)
Free Base

>  <CAS> (111)
74011-58-8

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

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/05152013472D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2929    3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
551

>  <Formula> (112)
C20H20N4O3

>  <MolWeight> (112)
364.3978

>  <Cat> (112)
S1159

>  <Name> (112)
Ganetespib (STA-9090)

>  <Synonyms> (112)
N/A 

>  <Target> (112)
HSP

>  <Form> (112)
Free Base

>  <CAS> (112)
888216-25-9

>  <URL> (112)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/05152013472D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Pefloxacin mesylate

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N/A

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Antifection

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Mesylate

>  <CAS> (113)
70458-95-6

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

$$$$
PCI-34051.cdx
csChFnd80/05152013472D

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PCI-34051

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N/A

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HDAC 

>  <Form> (114)
Free Base

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950762-95-5

>  <URL> (114)
http://www.selleckchem.com/products/pci-34051.html

$$$$
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573

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CUDC-907

>  <Synonyms> (115)
N/A

>  <Target> (115)
HDAC, PI3K

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Free Base

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1339928-25-4

>  <URL> (115)
http://www.selleckchem.com/products/cudc-907.html

$$$$
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csChFnd80/05152013472D

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Microtubule Associated

>  <Form> (116)
Free Base

>  <CAS> (116)
31430-18-9

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

$$$$
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csChFnd80/05152013472D

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M  END
>  <Mol_ID> (121)
617

>  <Formula> (121)
C24H15F3N4O

>  <MolWeight> (121)
432.3973096

>  <Cat> (121)
S2817

>  <Name> (121)
Torin 2

>  <Synonyms> (121)
N/A 

>  <Target> (121)
mTOR

>  <Form> (121)
Free Base

>  <CAS> (121)
1223001-51-1

>  <URL> (121)
http://www.selleckchem.com/products/torin-2.html

$$$$
CI994.cdx
csChFnd80/05152013472D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
621

>  <Formula> (122)
C15H15N3O2

>  <MolWeight> (122)
269.2985

>  <Cat> (122)
S2818

>  <Name> (122)
CI994 (Tacedinaline)

>  <Synonyms> (122)
PD-123654 

>  <Target> (122)
HDAC

>  <Form> (122)
Free Base

>  <CAS> (122)
112522-64-2

>  <URL> (122)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/05152013472D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 10 21  2  0  0  0  0
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 18 25  1  1  0  0  0
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M  END
>  <Mol_ID> (123)
623

>  <Formula> (123)
C27H30ClNO10

>  <MolWeight> (123)
563.9808

>  <Cat> (123)
S3035

>  <Name> (123)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (123)
N/A 

>  <Target> (123)
Telomerase

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
23541-50-6

>  <URL> (123)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/05152013472D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  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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 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (124)
625

>  <Formula> (124)
C15H10O7

>  <MolWeight> (124)
302.2357

>  <Cat> (124)
S2391

>  <Name> (124)
Quercetin (Sophoretin)

>  <Synonyms> (124)
Meletin, Quercetine

>  <Target> (124)
PI3K, PKC, Src, Sirtuin

>  <Form> (124)
Free Base

>  <CAS> (124)
117-39-5

>  <URL> (124)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/05152013472D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (125)
628

>  <Formula> (125)
C15H12O5

>  <MolWeight> (125)
272.25278

>  <Cat> (125)
S2394

>  <Name> (125)
Naringenin

>  <Synonyms> (125)
N/A

>  <Target> (125)
P450

>  <Form> (125)
Free Base

>  <CAS> (125)
480-41-1

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

$$$$

csChFnd80/05152013472D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
658

>  <Formula> (126)
C24H30ClN3O5

>  <MolWeight> (126)
475.9651

>  <Cat> (126)
S2170

>  <Name> (126)
ITF2357 (Givinostat)

>  <Synonyms> (126)
N/A 

>  <Target> (126)
HDAC 

>  <Form> (126)
Chloride

>  <CAS> (126)
732302-99-7

>  <URL> (126)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/05152013472D

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    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (127)
660

>  <Formula> (127)
C7H17Cl2N2O3P

>  <MolWeight> (127)
279.101241

>  <Cat> (127)
S2057

>  <Name> (127)
Cyclophosphamide monohydrate

>  <Synonyms> (127)
N/A

>  <Target> (127)
DNA alkylator

>  <Form> (127)
Monohydrate

>  <CAS> (127)
6055-19-2

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

$$$$
AG14361.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (128)
661

>  <Formula> (128)
C19H20N4O

>  <MolWeight> (128)
320.3883

>  <Cat> (128)
S2178

>  <Name> (128)
AG14361

>  <Synonyms> (128)
N/A

>  <Target> (128)
PARP

>  <Form> (128)
Free Base

>  <CAS> (128)
328543-09-5

>  <URL> (128)
http://www.selleckchem.com/products/AG14361.html

$$$$
SB743921.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (129)
668

>  <Formula> (129)
C31H34Cl2N2O3

>  <MolWeight> (129)
553.51926

>  <Cat> (129)
S2182

>  <Name> (129)
SB743921 HCl

>  <Synonyms> (129)
N/A

>  <Target> (129)
Kinesin

>  <Form> (129)
Hydrochloride

>  <CAS> (129)
940929-33-9

>  <URL> (129)
http://www.selleckchem.com/products/SB-743921.html

$$$$
GSK 461364.cdx
csChFnd80/05152013472D

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PLK

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Free Base

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929095-18-1

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http://www.selleckchem.com/products/GSK461364.html

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CYT997

>  <Synonyms> (131)
N/A

>  <Target> (131)
Microtubule Associated

>  <Form> (131)
Free Base

>  <CAS> (131)
917111-44-5

>  <URL> (131)
http://www.selleckchem.com/products/CYT997.html

$$$$
irinotecan.cdx
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>  <Mol_ID> (132)
686

>  <Formula> (132)
C33H45ClN4O9

>  <MolWeight> (132)
677.1848

>  <Cat> (132)
S2217

>  <Name> (132)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (132)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (132)
Topoisomerase

>  <Form> (132)
HCl & trihydrat

>  <CAS> (132)
136572-09-3

>  <URL> (132)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
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>  <Mol_ID> (133)
687

>  <Formula> (133)
C16H16N6O

>  <MolWeight> (133)
308.33784

>  <Cat> (133)
S2218

>  <Name> (133)
Torkinib (PP242)

>  <Synonyms> (133)
TORKinib 

>  <Target> (133)
mTOR

>  <Form> (133)
Free Base

>  <CAS> (133)
1092351-67-1

>  <URL> (133)
http://www.selleckchem.com/products/PP242.html

$$$$
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    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  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 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
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 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (134)
690

>  <Formula> (134)
C22H18O11

>  <MolWeight> (134)
458.37172

>  <Cat> (134)
S2250

>  <Name> (134)
(-)-Epigallocatechin gallate

>  <Synonyms> (134)
EGCG

>  <Target> (134)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (134)
Free Base

>  <CAS> (134)
989-51-5

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

$$$$
Emodin.cdx
csChFnd80/05152013472D

 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
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    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    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  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
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  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
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 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> (135)
720

>  <Formula> (135)
C15H10O5

>  <MolWeight> (135)
270.2369

>  <Cat> (135)
S2295

>  <Name> (135)
Emodin

>  <Synonyms> (135)
N/A

>  <Target> (135)
Dehydrogenase

>  <Form> (135)
Free Base

>  <CAS> (135)
518-82-1

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/05152013472D

 27 31  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
    4.8455    0.0000    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
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8804    6.6578    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  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  9  1  0  0  0  0
 12 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 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (136)
722

>  <Formula> (136)
C20H16N2O5

>  <MolWeight> (136)
364.35144

>  <Cat> (136)
S2423

>  <Name> (136)
10-Hydroxycamptothecin

>  <Synonyms> (136)
N/A 

>  <Target> (136)
Topoisomerase

>  <Form> (136)
Free Base

>  <CAS> (136)
19685-09-7

>  <URL> (136)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/05152013472D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 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
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (137)
723

>  <Formula> (137)
C15H10O6

>  <MolWeight> (137)
286.2363

>  <Cat> (137)
S2298

>  <Name> (137)
Fisetin (Fustel)

>  <Synonyms> (137)
Fustel, Viset

>  <Target> (137)
Sirtuin

>  <Form> (137)
Free Base

>  <CAS> (137)
528-48-3

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

$$$$
Magnolol.cdx
csChFnd80/05152013472D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (138)
742

>  <Formula> (138)
C18H18O2

>  <MolWeight> (138)
266.33432

>  <Cat> (138)
S2321

>  <Name> (138)
Magnolol

>  <Synonyms> (138)
2,2'-Bichavicol

>  <Target> (138)
NF-¦ÊB

>  <Form> (138)
Free Base

>  <CAS> (138)
528-43-8

>  <URL> (138)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Nalidixic acid.cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    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
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   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
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (139)
747

>  <Formula> (139)
C12H12N2O3

>  <MolWeight> (139)
232.23528

>  <Cat> (139)
S2328

>  <Name> (139)
Nalidixic acid (NegGram)

>  <Synonyms> (139)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (139)
Topoisomerase

>  <Form> (139)
Free Base

>  <CAS> (139)
389-08-2

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

$$$$
OROTIC ACID.cdx
csChFnd80/05152013472D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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  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  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (140)
753

>  <Formula> (140)
C5H4N2O4

>  <MolWeight> (140)
156.09626

>  <Cat> (140)
S2336

>  <Name> (140)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (140)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (140)
Others

>  <Form> (140)
Free Base

>  <CAS> (140)
65-86-1

>  <URL> (140)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Parthenolide.cdx
csChFnd80/05152013472D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    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
  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
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (141)
757

>  <Formula> (141)
C15H20O3

>  <MolWeight> (141)
248.3175

>  <Cat> (141)
S2341

>  <Name> (141)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (141)
N/A 

>  <Target> (141)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (141)
Free Base

>  <CAS> (141)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/05152013472D

 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> (142)
762

>  <Formula> (142)
C15H14O9

>  <MolWeight> (142)
338.26626

>  <Cat> (142)
S2347

>  <Name> (142)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (142)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (142)
Others

>  <Form> (142)
Dihydrate

>  <CAS> (142)
6151-25-3

>  <URL> (142)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Famciclovir.cdx
csChFnd80/05152013472D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    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
  2 10  1  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 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> (143)
786

>  <Formula> (143)
C14H19N5O4

>  <MolWeight> (143)
321.33176

>  <Cat> (143)
S2467

>  <Name> (143)
Famciclovir (Famvir)

>  <Synonyms> (143)
Famvir

>  <Target> (143)
Antifection

>  <Form> (143)
Free Base

>  <CAS> (143)
104227-87-4

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

$$$$
TAK-901.cdx
csChFnd80/05152013472D

 36 40  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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933   10.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294    3.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836    5.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  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
  9 11  2  0  0  0  0
 10 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 10  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
 30 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 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (144)
796

>  <Formula> (144)
C28H32N4O3S

>  <MolWeight> (144)
504.64368

>  <Cat> (144)
S2718

>  <Name> (144)
TAK-901

>  <Synonyms> (144)
N/A

>  <Target> (144)
Aurora Kinase

>  <Form> (144)
Free Base

>  <CAS> (144)
934541-31-8

>  <URL> (144)
http://www.selleckchem.com/products/tak-901.html

$$$$

csChFnd80/05152013472D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    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
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (145)
802

>  <Formula> (145)
C22H30Cl2N4O6

>  <MolWeight> (145)
517.4028

>  <Cat> (145)
S2485

>  <Name> (145)
Mitoxantrone 2HCl

>  <Synonyms> (145)
NSC-301739

>  <Target> (145)
Topoisomerase

>  <Form> (145)
Dihydrochloride

>  <CAS> (145)
70476-82-3

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

$$$$
Moroxydine HCl.cdx
csChFnd80/05152013472D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (146)
803

>  <Formula> (146)
C6H14ClN5O

>  <MolWeight> (146)
207.66126

>  <Cat> (146)
S2486

>  <Name> (146)
Moroxydine HCl

>  <Synonyms> (146)
N/A

>  <Target> (146)
Antifection

>  <Form> (146)
Hydrochloride

>  <CAS> (146)
3160-91-6

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

$$$$
Novobiocin sodium.cdx
csChFnd80/05152013472D

 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> (147)
807

>  <Formula> (147)
C31H35N2NaO11

>  <MolWeight> (147)
634.60617

>  <Cat> (147)
S2492

>  <Name> (147)
Novobiocin sodium (Albamycin)

>  <Synonyms> (147)
Albamycin, Cathomycin

>  <Target> (147)
Topoisomerase

>  <Form> (147)
Sodium Salt

>  <CAS> (147)
1476-53-5

>  <URL> (147)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Ribavirin.cdx
csChFnd80/05152013472D

 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)
815

>  <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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/05152013472D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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816

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C22H23N3O7S

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Rosiglitazone maleate

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N/A

>  <Target> (149)
PPAR

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Maleate

>  <CAS> (149)
155141-29-0

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

$$$$
BI 6727.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (150)
844

>  <Formula> (150)
C34H50N8O3

>  <MolWeight> (150)
618.8126

>  <Cat> (150)
S2235

>  <Name> (150)
BI6727 (Volasertib)

>  <Synonyms> (150)
N/A 

>  <Target> (150)
PLK 

>  <Form> (150)
Free Base

>  <CAS> (150)
755038-65-4

>  <URL> (150)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
PP121.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (151)
858

>  <Formula> (151)
C17H17N7

>  <MolWeight> (151)
319.36378

>  <Cat> (151)
S2622

>  <Name> (151)
PP-121

>  <Synonyms> (151)
N/A

>  <Target> (151)
DNA-PK, mTOR, PDGF

>  <Form> (151)
Free Base

>  <CAS> (151)
1092788-83-4

>  <URL> (151)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (152)
861

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C19H18BrN3O

>  <MolWeight> (152)
384.26972

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S2243

>  <Name> (152)
Degrasyn (WP1130)

>  <Synonyms> (152)
N/A

>  <Target> (152)
DUB, Bcr-Abl

>  <Form> (152)
Free Base

>  <CAS> (152)
856243-80-6

>  <URL> (152)
http://www.selleckchem.com/products/WP1130.html

$$$$
Rosiglitazone.cdx
csChFnd80/05152013472D

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867

>  <Formula> (153)
C18H19N3O3S

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357.42676

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S2556

>  <Name> (153)
Rosiglitazone (Avandia)

>  <Synonyms> (153)
Avandia, BRL-49653

>  <Target> (153)
PPAR

>  <Form> (153)
Free Base

>  <CAS> (153)
122320-73-4

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

$$$$
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csChFnd80/05152013472D

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C19H12ClN3O2

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cx-4945 (Silmitasertib)

>  <Synonyms> (154)
N/A 

>  <Target> (154)
PKC

>  <Form> (154)
Free Base

>  <CAS> (154)
1009820-21-6

>  <URL> (154)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
CHIR124.cdx
csChFnd80/05152013472D

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885

>  <Formula> (155)
C23H22ClN5O

>  <MolWeight> (155)
419.90668

>  <Cat> (155)
S2683

>  <Name> (155)
CHIR-124

>  <Synonyms> (155)
N/A

>  <Target> (155)
Chk

>  <Form> (155)
Free Base

>  <CAS> (155)
405168-58-3

>  <URL> (155)
http://www.selleckchem.com/products/chir-124.html

$$$$
Curcumin.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (156)
908

>  <Formula> (156)
C21H20O6

>  <MolWeight> (156)
368.3799

>  <Cat> (156)
S1848

>  <Name> (156)
Curcumin

>  <Synonyms> (156)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (156)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (156)
Free Base

>  <CAS> (156)
458-37-7

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

$$$$
LY2603618.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (157)
910

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52214-84-3

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

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Kinesin

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Free Base

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1124329-14-1

>  <URL> (159)
http://www.selleckchem.com/products/az-3146.html

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CDK

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131740-09-5

>  <URL> (160)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

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 12  8  2  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (162)
952

>  <Formula> (162)
C22H21ClFN3O3S

>  <MolWeight> (162)
461.9368432

>  <Cat> (162)
S2770

>  <Name> (162)
MK-5108 (VX-689)

>  <Synonyms> (162)
N/A 

>  <Target> (162)
Aurora Kinase

>  <Form> (162)
Free Base

>  <CAS> (162)
1010085-13-8

>  <URL> (162)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05152013472D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (163)
959

>  <Formula> (163)
C20H22ClN3O2

>  <MolWeight> (163)
371.86058

>  <Cat> (163)
S2627

>  <Name> (163)
Tubastatin A hydrochloride

>  <Synonyms> (163)
N/A

>  <Target> (163)
HDAC

>  <Form> (163)
Hydrochloride

>  <CAS> (163)
1310693-92-5

>  <URL> (163)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/05152013472D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (164)
962

>  <Formula> (164)
C5H6ClN5

>  <MolWeight> (164)
171.58764

>  <Cat> (164)
S1983

>  <Name> (164)
Adenine hydrochloride

>  <Synonyms> (164)
N/A

>  <Target> (164)
DNA/RNA Synthesis

>  <Form> (164)
Hydrochloride

>  <CAS> (164)
2922-28-3 

>  <URL> (164)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Ganciclovir.cdx
csChFnd80/05152013472D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (165)
981

>  <Formula> (165)
C9H13N5O4

>  <MolWeight> (165)
255.23062

>  <Cat> (165)
S1878

>  <Name> (165)
Ganciclovir

>  <Synonyms> (165)
Cytovene

>  <Target> (165)
Antifection

>  <Form> (165)
Free Base

>  <CAS> (165)
82410-32-0

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

$$$$
Uridine.cdx
csChFnd80/05152013472D

 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
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 13  9  1  0  0  0  0
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 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (166)
984

>  <Formula> (166)
C9H12N2O6

>  <MolWeight> (166)
244.20138

>  <Cat> (166)
S2029

>  <Name> (166)
Uridine

>  <Synonyms> (166)
N/A

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
58-96-8

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

$$$$
Zidovudine.cdx
csChFnd80/05152013472D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (167)
1001

>  <Formula> (167)
C10H13N5O4

>  <MolWeight> (167)
267.24132

>  <Cat> (167)
S2579

>  <Name> (167)
Zidovudine (Retrovir)

>  <Synonyms> (167)
azidothymidine

>  <Target> (167)
Reverse Transcriptase

>  <Form> (167)
Free Base

>  <CAS> (167)
30516-87-1

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

$$$$
Cephalomannine.cdx
csChFnd80/05152013472D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (168)
1003

>  <Formula> (168)
C45H53NO14

>  <MolWeight> (168)
831.90062

>  <Cat> (168)
S2408

>  <Name> (168)
Cephalomannine

>  <Synonyms> (168)
N/A

>  <Target> (168)
Others

>  <Form> (168)
Free Base

>  <CAS> (168)
71610-00-9

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

$$$$
Cytidine.cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (169)
1016

>  <Formula> (169)
C9H13N3O5

>  <MolWeight> (169)
243.21662

>  <Cat> (169)
S2053

>  <Name> (169)
Cytidine

>  <Synonyms> (169)
N/A

>  <Target> (169)
Others

>  <Form> (169)
Free Base

>  <CAS> (169)
65-46-3

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

$$$$
Doxifluridine.cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (170)
1017

>  <Formula> (170)
C9H11FN2O5

>  <MolWeight> (170)
246.1924432

>  <Cat> (170)
S2045

>  <Name> (170)
Doxifluridine

>  <Synonyms> (170)
N/A

>  <Target> (170)
Phosphorylase

>  <Form> (170)
Free Base

>  <CAS> (170)
436349

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

$$$$
Dacarbazine.cdx
csChFnd80/05152013472D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0087    0.1465    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
  1  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (171)
1027

>  <Formula> (171)
C6H10N6O

>  <MolWeight> (171)
182.1832

>  <Cat> (171)
S1221

>  <Name> (171)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (171)
DTIC 

>  <Target> (171)
DNA/RNA Synthesis

>  <Form> (171)
Free Base

>  <CAS> (171)
891986

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

$$$$
Entecavir hydrate.cdx
csChFnd80/05152013472D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1304    1.5069    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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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 18  1  1  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (172)
1028

>  <Formula> (172)
C12H17N5O4

>  <MolWeight> (172)
295.29448

>  <Cat> (172)
S1252

>  <Name> (172)
Entecavir hydrate

>  <Synonyms> (172)
Baraclude 

>  <Target> (172)
Reverse Transcriptase

>  <Form> (172)
Hydrate

>  <CAS> (172)
209216-23-9

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

$$$$
PHA.cdx
csChFnd80/05152013472D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
1035

>  <Formula> (173)
C12H11N3O

>  <MolWeight> (173)
213.23524

>  <Cat> (173)
S2742

>  <Name> (173)
PHA-767491

>  <Synonyms> (173)
N/A 

>  <Target> (173)
CDK

>  <Form> (173)
Free Base

>  <CAS> (173)
845714-00-3

>  <URL> (173)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Trimethoprim.cdx
csChFnd80/05152013472D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.8000    0.0000 C   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
   10.9119    4.2000    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
M  END
>  <Mol_ID> (174)
1041

>  <Formula> (174)
C14H18N4O3

>  <MolWeight> (174)
290.31772

>  <Cat> (174)
S3129

>  <Name> (174)
Trimethoprim

>  <Synonyms> (174)
N/A 

>  <Target> (174)
Antifection

>  <Form> (174)
Free Base

>  <CAS> (174)
738-70-5

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

$$$$
Flumequine.cdx
csChFnd80/05152013472D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0  0  0  0
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 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (175)
1054

>  <Formula> (175)
C14H12FNO3

>  <MolWeight> (175)
261.2483832

>  <Cat> (175)
S3181

>  <Name> (175)
Flumequine

>  <Synonyms> (175)
N/A 

>  <Target> (175)
Topoisomerase

>  <Form> (175)
Free Base

>  <CAS> (175)
42835-25-6

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

$$$$
AZD 6482.cdx
csChFnd80/05152013472D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    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
   12.1244    2.1000    0.0000 O   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
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    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 C   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
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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
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  1  8  2  0  0  0  0
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 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (176)
1063

>  <Formula> (176)
C22H24N4O4

>  <MolWeight> (176)
408.45036

>  <Cat> (176)
S1462

>  <Name> (176)
AZD6482

>  <Synonyms> (176)
N/A 

>  <Target> (176)
PI3K

>  <Form> (176)
Free Base

>  <CAS> (176)
1173900-33-8

>  <URL> (176)
http://www.selleckchem.com/products/azd6482.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
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 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (177)
1085

>  <Formula> (177)
C9H12ClN3O4

>  <MolWeight> (177)
261.66228

>  <Cat> (177)
S1973

>  <Name> (177)
Cyclocytidine HCl

>  <Synonyms> (177)
N/A 

>  <Target> (177)
DNA/RNA Synthesis

>  <Form> (177)
Hydrochloride

>  <CAS> (177)
10212-25-6

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

$$$$
T0070907.cdx
csChFnd80/05152013472D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
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  6 16  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (178)
1088

>  <Formula> (178)
C12H8ClN3O3

>  <MolWeight> (178)
277.66322

>  <Cat> (178)
S2871

>  <Name> (178)
T0070907

>  <Synonyms> (178)
N/A

>  <Target> (178)
PPAR

>  <Form> (178)
Free Base

>  <CAS> (178)
313516-66-4

>  <URL> (178)
http://www.selleckchem.com/products/t0070907.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/05152013472D

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    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
1106

>  <Formula> (179)
CNa3O5P

>  <MolWeight> (179)
191.950771

>  <Cat> (179)
S3076

>  <Name> (179)
Foscarnet Sodium

>  <Synonyms> (179)
N/A

>  <Target> (179)
Reverse Transcriptase

>  <Form> (179)
Sodium

>  <CAS> (179)
63585-09-1
63585-09-1

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

$$$$
Schisandrin B.cdx
csChFnd80/05152013472D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
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 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (180)
1109

>  <Formula> (180)
C23H28O6

>  <MolWeight> (180)
400.46482

>  <Cat> (180)
S3600

>  <Name> (180)
Schisandrin B

>  <Synonyms> (180)
N/A

>  <Target> (180)
Others

>  <Form> (180)
Free Base

>  <CAS> (180)
61281-37-6

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

$$$$
etravirine (TMC125).cdx
csChFnd80/05152013472D

 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
    0.0000   10.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9434    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9434    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4374    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6479    6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
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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
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
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 25 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (181)
1112

>  <Formula> (181)
C20H15BrN6O

>  <MolWeight> (181)
435.2767

>  <Cat> (181)
S3080

>  <Name> (181)
Etravirine (TMC125)

>  <Synonyms> (181)
N/A

>  <Target> (181)
Reverse Transcriptase

>  <Form> (181)
Free Base

>  <CAS> (181)
269055-15-4

>  <URL> (181)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
Betulinic acid.cdx
csChFnd80/05152013472D

 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
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1124

>  <Formula> (182)
C30H48O3

>  <MolWeight> (182)
456.70032

>  <Cat> (182)
S3603

>  <Name> (182)
Betulinic acid

>  <Target> (182)
N/A

>  <Form> (182)
Free Base

>  <CAS> (182)
472-15-1

>  <URL> (182)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
GW9662.cdx
csChFnd80/05152013472D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
1155

>  <Formula> (183)
C13H9ClN2O3

>  <MolWeight> (183)
276.67516

>  <Cat> (183)
S2915

>  <Name> (183)
GW9662

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N/A

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PPAR

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Free Base

>  <CAS> (183)
22978-25-2

>  <URL> (183)
http://www.selleckchem.com/products/gw9662.html

$$$$
Dapivirine.cdx
csChFnd80/05152013472D

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C20H19N5

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Dapivirine (TMC120)

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N/A

>  <Target> (184)
Reverse Transcriptase

>  <Form> (184)
Free Base

>  <CAS> (184)
244767-67-7

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

$$$$
Linezolid.cdx
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C23H23N7O5

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S1497

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Pralatrexate(Folotyn)

>  <Synonyms> (185)
Folotyn

>  <Target> (185)
DHFR

>  <Form> (185)
Free Base

>  <CAS> (185)
146464-95-1

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

$$$$
Balofloxacin.cdx
csChFnd80/05152013472D

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1198

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C20H24FN3O4

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Balofloxacin

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N/A

>  <Target> (186)
Topoisomerase

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Free Base

>  <CAS> (186)
127294-70-6

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

$$$$
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csChFnd80/05152013472D

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N/A

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Free Base

>  <CAS> (187)
163252-36-6

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

$$$$
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BAY 11-7082 (BAY 11-7821)

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N/A

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I¦ÊB/IKK

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Free Base

>  <CAS> (188)
19542-67-7

>  <URL> (188)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (189)
1252

>  <Formula> (189)
C19H22F2N4O3

>  <MolWeight> (189)
392.3997864

>  <Cat> (189)
S1884

>  <Name> (189)
Sparfloxacin

>  <Synonyms> (189)
N/A

>  <Target> (189)
Antifection

>  <Form> (189)
Free Base

>  <CAS> (189)
110871-86-8

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

$$$$
PF-06405761.cdx
csChFnd80/05152013472D

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1265

>  <Formula> (190)
C16H17N3O4S

>  <MolWeight> (190)
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>  <Cat> (190)
S1216

>  <Name> (190)
PFI-1(PF-6405761) 

>  <Synonyms> (190)
PF-06405761

>  <Target> (190)
Epigenetic Reader Domain

>  <Form> (190)
Free Base

>  <CAS> (190)
1403764-72-6

>  <URL> (190)
http://www.selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (191)
1266

>  <Formula> (191)
C16H12F3N3S

>  <MolWeight> (191)
335.3467896

>  <Cat> (191)
S1066

>  <Name> (191)
SL327

>  <Synonyms> (191)
N/A

>  <Target> (191)
MEK

>  <Form> (191)
Free Base

>  <CAS> (191)
305350-87-2

>  <URL> (191)
http://www.selleckchem.com/products/SL327.html

$$$$
SN-38.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (192)
1284

>  <Formula> (192)
C22H20N2O5

>  <MolWeight> (192)
392.4046

>  <Cat> (192)
S4908

>  <Name> (192)
SN-38

>  <Synonyms> (192)
N/A

>  <Target> (192)
Topoisomerase

>  <Form> (192)
Free Base

>  <CAS> (192)
86639-52-3

>  <URL> (192)
http://www.selleckchem.com/products/sn-38.html

$$$$
Vitamin D2.cdx
csChFnd80/05152013472D

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  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  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  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 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 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
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 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1301

>  <Formula> (193)
C28H44O

>  <MolWeight> (193)
396.64836

>  <Cat> (193)
S4035

>  <Name> (193)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (193)
N/A

>  <Target> (193)
DNA/RNA Synthesis

>  <Form> (193)
Free Base

>  <CAS> (193)
50-14-6

>  <URL> (193)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Guanidine HCl.cdx
csChFnd80/05152013472D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    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
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (194)
1313

>  <Formula> (194)
CH6ClN3

>  <MolWeight> (194)
95.53144

>  <Cat> (194)
S4070

>  <Name> (194)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (194)
N/A

>  <Target> (194)
Others

>  <Form> (194)
Hydrochloride

>  <CAS> (194)
18264

>  <URL> (194)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Pirarubicin.cdx
csChFnd80/05152013472D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  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
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  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
    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
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 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
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 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 19  1  0  0  0  0
 24 27  1  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 25  1  0  0  0  0
 28 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
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (195)
1317

>  <Formula> (195)
C32H37NO12

>  <MolWeight> (195)
627.63568

>  <Cat> (195)
S1393

>  <Name> (195)
Pirarubicin

>  <Synonyms> (195)
N/A

>  <Target> (195)
Topoisomerase

>  <Form> (195)
Free Base

>  <CAS> (195)
72496-41-4

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

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/05152013472D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    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  1  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 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (196)
1333

>  <Formula> (196)
C18H28FN3O8S

>  <MolWeight> (196)
465.4936232

>  <Cat> (196)
S4119

>  <Name> (196)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (196)
N/A

>  <Target> (196)
Topoisomerase

>  <Form> (196)
Mesylate

>  <CAS> (196)
149676-40-4

>  <URL> (196)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05152013472D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (197)
1334

>  <Formula> (197)
C10H11NaO2

>  <MolWeight> (197)
186.18291

>  <Cat> (197)
S4125

>  <Name> (197)
Sodium Phenylbutyrate

>  <Synonyms> (197)
N/A

>  <Target> (197)
HDAC

>  <Form> (197)
Sodium Salt

>  <CAS> (197)
1716-12-7

>  <URL> (197)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Clofazimine.cdx
csChFnd80/05152013472D

 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
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   12.6114    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
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 10 17  2  0  0  0  0
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M  END
>  <Mol_ID> (198)
1356

>  <Formula> (198)
C27H22Cl2N4

>  <MolWeight> (198)
473.39638

>  <Cat> (198)
S4107

>  <Name> (198)
Clofazimine

>  <Synonyms> (198)
N/A

>  <Target> (198)
Phospholipase (e.g. PLA)

>  <Form> (198)
Free Base

>  <CAS> (198)
2030-63-9

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

$$$$
Penciclovir.cdx
csChFnd80/05152013472D

 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
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (199)
1370

>  <Formula> (199)
C10H15N5O3

>  <MolWeight> (199)
253.2578

>  <Cat> (199)
S4184

>  <Name> (199)
Penciclovir

>  <Synonyms> (199)
N/A

>  <Target> (199)
Antifection

>  <Form> (199)
Free Base

>  <CAS> (199)
39809-25-1

>  <URL> (199)
http://www.selleckchem.com/products/penciclovir.html

$$$$
Salicylanilide.cdx
csChFnd80/05152013472D

 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
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    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (200)
1372

>  <Formula> (200)
C13H11NO2

>  <MolWeight> (200)
213.23194

>  <Cat> (200)
S4187

>  <Name> (200)
Salicylanilide

>  <Synonyms> (200)
N/A

>  <Target> (200)
Reverse Transcriptase

>  <Form> (200)
Free Base

>  <CAS> (200)
87-17-2

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

$$$$
triclabendazole.cdx
csChFnd80/05152013472D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    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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  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  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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 16 17  2  0  0  0  0
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 17 19  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1376

>  <Formula> (201)
C14H9Cl3N2OS

>  <MolWeight> (201)
359.65806

>  <Cat> (201)
S4114

>  <Name> (201)
Triclabendazole

>  <Synonyms> (201)
N/A

>  <Target> (201)
Microtubule Associated

>  <Form> (201)
Free Base

>  <CAS> (201)
68786-66-3

>  <URL> (201)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/05152013472D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (202)
1378

>  <Formula> (202)
C4H4N2O2

>  <MolWeight> (202)
112.08676

>  <Cat> (202)
S4177

>  <Name> (202)
Uracil

>  <Synonyms> (202)
N/A

>  <Target> (202)
Others

>  <Form> (202)
Free Base

>  <CAS> (202)
66-22-8

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

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/05152013472D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  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
  2 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
 12 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 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1380

>  <Formula> (203)
C16H19N3O4S

>  <MolWeight> (203)
349.40476

>  <Cat> (203)
S2693

>  <Name> (203)
Resminostat (RAS2410)

>  <Synonyms> (203)
4SC-201, BYK408740

>  <Target> (203)
HDAC

>  <Form> (203)
Free Base

>  <CAS> (203)
864814-88-0

>  <URL> (203)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/05152013472D

 11 12  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   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
    2.4207    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
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  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (204)
1382

>  <Formula> (204)
C4H4N6O

>  <MolWeight> (204)
152.11416

>  <Cat> (204)
S4194

>  <Name> (204)
Azaguanine-8

>  <Synonyms> (204)
N/A

>  <Target> (204)
Others

>  <Form> (204)
Free Base

>  <CAS> (204)
134-58-7

>  <URL> (204)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/05152013472D

 16 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
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (205)
1384

>  <Formula> (205)
C12H8O4

>  <MolWeight> (205)
216.18952

>  <Cat> (205)
S4239

>  <Name> (205)
Bergapten

>  <Synonyms> (205)
N/A

>  <Target> (205)
DNA/RNA Synthesis

>  <Form> (205)
Free Base

>  <CAS> (205)
484-20-8

>  <URL> (205)
http://www.selleckchem.com/products/bergapten.html

$$$$
b-AP15.cdx
csChFnd80/05152013472D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  8 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  8  1  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 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
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 16 25  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (206)
1400

>  <Formula> (206)
C22H17N3O6

>  <MolWeight> (206)
419.38688

>  <Cat> (206)
S4920

>  <Name> (206)
b-AP15

>  <Synonyms> (206)
N/A

>  <Target> (206)
DUB

>  <Form> (206)
Free Base

>  <CAS> (206)
1009817-63-3

>  <URL> (206)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Bezafibrate .cdx
csChFnd80/05152013472D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 13  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (207)
1425

>  <Formula> (207)
C19H20ClNO4

>  <MolWeight> (207)
361.8194

>  <Cat> (207)
S4159

>  <Name> (207)
Bezafibrate

>  <Synonyms> (207)
N/A

>  <Target> (207)
PPAR

>  <Form> (207)
Free Base

>  <CAS> (207)
41859-67-0

>  <URL> (207)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
fidaxomicin.cdx
csChFnd80/05152013472D

 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> (208)
1433

>  <Formula> (208)
C52H74Cl2O18

>  <MolWeight> (208)
1058.03916

>  <Cat> (208)
S4227

>  <Name> (208)
Fidaxomicin

>  <Synonyms> (208)
N/A

>  <Target> (208)
DNA/RNA Synthes

>  <Form> (208)
Free Base

>  <CAS> (208)
873857-62-6

>  <URL> (208)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/05152013472D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (209)
1454

>  <Formula> (209)
C5H12Cl3N

>  <MolWeight> (209)
192.51448

>  <Cat> (209)
S4252

>  <Name> (209)
Mechlorethamine HCl

>  <Synonyms> (209)
N/A

>  <Target> (209)
DNA/RNA Synthesis

>  <Form> (209)
Hydrochloride

>  <CAS> (209)
55-86-7

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

$$$$
untitled.cdx
csChFnd80/05152013472D

 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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M  END
>  <Mol_ID> (210)
1464

>  <Formula> (210)
C13H16N6O4

>  <MolWeight> (210)
320.30394

>  <Cat> (210)
S1117

>  <Name> (210)
Triciribine

>  <Synonyms> (210)
N/A

>  <Target> (210)
Akt

>  <Form> (210)
Free Base

>  <CAS> (210)
35943-35-2

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

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/05152013472D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.2425    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
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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
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  5 10  2  0  0  0  0
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  6 12  2  0  0  0  0
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  8 14  1  0  0  0  0
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 11 17  2  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (211)
1465

>  <Formula> (211)
C23H32Cl3N3O

>  <MolWeight> (211)
472.87868

>  <Cat> (211)
S4255

>  <Name> (211)
Quinacrine 2HCl

>  <Synonyms> (211)
N/A

>  <Target> (211)
Phospholipase (e.g. PLA)

>  <Form> (211)
Dihydrochloride

>  <CAS> (211)
25329

>  <URL> (211)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Idoxuridine.cdx
csChFnd80/05152013472D

 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
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    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  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
  6  8  2  0  0  0  0
  4  9  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 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (212)
1471

>  <Formula> (212)
C9H11IN2O5

>  <MolWeight> (212)
354.09851

>  <Cat> (212)
S1883

>  <Name> (212)
Idoxuridin

>  <Synonyms> (212)
N/A

>  <Target> (212)
Antifection

>  <Form> (212)
Free Base

>  <CAS> (212)
54-42-2

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

$$$$
Rifabutin.cdx
csChFnd80/05152013472D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (213)
1476

>  <Formula> (213)
C46H62N4O11

>  <MolWeight> (213)
847.00468

>  <Cat> (213)
S1741

>  <Name> (213)
Rifabutin

>  <Synonyms> (213)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (213)
Antifection

>  <Form> (213)
Free Base

>  <CAS> (213)
72559-06-9

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

$$$$
Rifampin.cdx
csChFnd80/05152013472D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (214)
1477

>  <Formula> (214)
C43H58N4O12

>  <MolWeight> (214)
822.94022

>  <Cat> (214)
S1764

>  <Name> (214)
Rifampin

>  <Synonyms> (214)
Rifampicin

>  <Target> (214)
DNA/RNA Synthesis

>  <Form> (214)
Free Base

>  <CAS> (214)
13292-46-1

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

$$$$
Rifapentine.cdx
csChFnd80/05152013472D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (215)
1478

>  <Formula> (215)
C47H64N4O12

>  <MolWeight> (215)
877.03066

>  <Cat> (215)
S1760

>  <Name> (215)
Rifapentine

>  <Synonyms> (215)
Cyclopentylrifampicin

>  <Target> (215)
DNA/RNA Synthesis

>  <Form> (215)
Free Base

>  <CAS> (215)
61379-65-5

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/05152013472D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (216)
1487

>  <Formula> (216)
C22H29FN3O9P

>  <MolWeight> (216)
529.4525242

>  <Cat> (216)
S2794

>  <Name> (216)
Sofosbuvir(PSI-7977)

>  <Synonyms> (216)
N/A

>  <Target> (216)
DNA/RNA Synthesis

>  <Form> (216)
Free Base

>  <CAS> (216)
1190307-88-0

>  <URL> (216)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/05152013472D

 79 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (217)
1499

>  <Formula> (217)
C53H66N4O20

>  <MolWeight> (217)
1079.10594

>  <Cat> (217)
S4269

>  <Name> (217)
Vinorelbine Tartrate

>  <Synonyms> (217)
N/A

>  <Target> (217)
Microtubule Associated

>  <Form> (217)
Tartrate

>  <CAS> (217)
125317-39-7

>  <URL> (217)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (218)
1500

>  <Formula> (218)
C25H35ClN4O2S

>  <MolWeight> (218)
491.089

>  <Cat> (218)
S4900

>  <Name> (218)
Tenovin-6

>  <Synonyms> (218)
N/A

>  <Target> (218)
p53,Sirtuin

>  <Form> (218)
Free Base

>  <CAS> (218)
1011557-82-6

>  <URL> (218)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (219)
1503

>  <Formula> (219)
C46H58N4O14S

>  <MolWeight> (219)
923.03612

>  <Cat> (219)
S1241

>  <Name> (219)
Vincristine Sulfate

>  <Synonyms> (219)
Leurocristine

>  <Target> (219)
Microtubule Associ

>  <Form> (219)
Free Base

>  <CAS> (219)
2068-78-2

>  <URL> (219)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Chloroambucil.cdx
csChFnd80/05152013472D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
1514

>  <Formula> (220)
C14H19Cl2NO2

>  <MolWeight> (220)
304.21216

>  <Cat> (220)
S4288

>  <Name> (220)
Chloroambucil

>  <Synonyms> (220)
Chlorambucil

>  <Target> (220)
DNA/RNA Synthesis

>  <Form> (220)
Free Base

>  <CAS> (220)
305-03-3

>  <URL> (220)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Daptomycin.cdx
csChFnd80/05152013472D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (221)
1529

>  <Formula> (221)
C72H101N17O26

>  <MolWeight> (221)
1620.67064

>  <Cat> (221)
S1373

>  <Name> (221)
Daptomycin

>  <Synonyms> (221)
LY146032

>  <Target> (221)
Others

>  <Form> (221)
Free Base

>  <CAS> (221)
103060-53-3

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

$$$$
Mupirocin .cdx
csChFnd80/05152013472D

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 30 32  1  1  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (222)
1539

>  <Formula> (222)
C26H44O9

>  <MolWeight> (222)
500.62216

>  <Cat> (222)
S4297

>  <Name> (222)
Mupirocin

>  <Synonyms> (222)
N/A

>  <Target> (222)
DNA/RNA Synthesis

>  <Form> (222)
Free Base

>  <CAS> (222)
12650-69-0

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

$$$$
S1096-JNJ26481585.cdx
csChFnd80/05152013472D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    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  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 25 20  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (223)
1559

>  <Formula> (223)
C21H28Cl2N6O2

>  <MolWeight> (223)
467.39202

>  <Cat> (223)
S1096

>  <Name> (223)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (223)
N/A

>  <Target> (223)
HDAC

>  <Form> (223)
Dihydrochloride

>  <CAS> (223)
875320-31-3

>  <URL> (223)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/05152013472D

 11 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
    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
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (224)
1561

>  <Formula> (224)
C5H6N4OS

>  <MolWeight> (224)
170.19234

>  <Cat> (224)
S4504

>  <Name> (224)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (224)
N/A

>  <Target> (224)
DNA/RNA Synthesis

>  <Form> (224)
Monohydrate

>  <CAS> (224)
6112-76-1

>  <URL> (224)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/05152013472D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (225)
1565

>  <Formula> (225)
C46H60N4O13S

>  <MolWeight> (225)
909.0526

>  <Cat> (225)
S4505

>  <Name> (225)
Vinblastine sulfate

>  <Synonyms> (225)
NSC49842

>  <Target> (225)
Microtubule Associated

>  <Form> (225)
Free Base

>  <CAS> (225)
143-67-9

>  <URL> (225)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Fenofibric acid.cdx
csChFnd80/05152013472D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5470    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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
 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
 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
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (226)
1573

>  <Formula> (226)
C17H15ClO4

>  <MolWeight> (226)
318.7516

>  <Cat> (226)
S4527

>  <Name> (226)
Fenofibric acid

>  <Synonyms> (226)
NSC 281318, Trilipix, FNF acid

>  <Form> (226)
Free Base

>  <CAS> (226)
42017-89-0

>  <URL> (226)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/05152013472D

 14 15  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    3.6373    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
    1.2124    5.6000    0.0000 N   0  3  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
    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 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
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (227)
1620

>  <Formula> (227)
C9H6N2O3

>  <MolWeight> (227)
190.15554

>  <Cat> (227)
S4591

>  <Name> (227)
Nitroxoline

>  <Synonyms> (227)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (227)
Topoisomerase

>  <Form> (227)
Free Base

>  <CAS> (227)
4008-48-4

>  <URL> (227)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/05152013472D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   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  7  1  1  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 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
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (228)
1645

>  <Formula> (228)
C18H20FN3O4R

>  <MolWeight> (228)
361.3675032

>  <Cat> (228)
S4604

>  <Name> (228)
Levofloxacin hydrate

>  <Synonyms> (228)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (228)
Topoisomerase

>  <Form> (228)
hydrate

>  <CAS> (228)
138199-71-0

>  <URL> (228)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/05152013472D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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 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
    1.2124    2.1000    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
    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
    7.2746    0.0000    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    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
  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (229)
1663

>  <Formula> (229)
C9H16O4

>  <MolWeight> (229)
188.22094

>  <Cat> (229)
S4550

>  <Name> (229)
Azelaic acid

>  <Synonyms> (229)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (229)
Antifection

>  <Form> (229)
Free Base

>  <CAS> (229)
123-99-9

>  <URL> (229)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4715 Benzamide.cdx
csChFnd80/05152013472D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    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
    0.0000    2.4250    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  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
M  END
>  <Mol_ID> (230)
1707

>  <Formula> (230)
C7H7NO

>  <MolWeight> (230)
121.13658

>  <Cat> (230)
S4715

>  <Name> (230)
Benzamide

>  <Synonyms> (230)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (230)
Others

>  <Form> (230)
Free Base

>  <CAS> (230)
55-21-0

>  <URL> (230)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/05152013472D

  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    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   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  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
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (231)
1716

>  <Formula> (231)
C6H6N2O

>  <MolWeight> (231)
122.12464

>  <Cat> (231)
S4710

>  <Name> (231)
Picolinamide

>  <Synonyms> (231)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (231)
PARP

>  <Form> (231)
Free Base

>  <CAS> (231)
1452-77-3

>  <URL> (231)
http://www.selleckchem.com/products/picolinamide.html

$$$$
MK4827.cdx
csChFnd80/05152013472D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   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
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    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  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
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  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 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (232)
1721

>  <Formula> (232)
C19H20N4O

>  <MolWeight> (232)
320.3883

>  <Cat> (232)
S2741

>  <Name> (232)
MK-4827(Niraparib)

>  <Synonyms> (232)
N/A

>  <Target> (232)
PARP

>  <Form> (232)
Free Base

>  <CAS> (232)
1038915-60-4

>  <URL> (232)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/05152013472D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (233)
1722

>  <Formula> (233)
C36H30O16

>  <MolWeight> (233)
718.6138

>  <Cat> (233)
S4735

>  <Name> (233)
Salvianolic acid B

>  <Synonyms> (233)
Lithospermate B

>  <Target> (233)
Others

>  <Form> (233)
Free Base

>  <CAS> (233)
121521-90-2

>  <URL> (233)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4737 Psoralen.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (234)
1731

>  <Formula> (234)
C11H6O3

>  <MolWeight> (234)
186.16354

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S4737

>  <Name> (234)
Psoralen

>  <Synonyms> (234)
psoralene, Ficusin, Furocoumarin

>  <Target> (234)
DNA/RNA Synthesis

>  <Form> (234)
Free Base

>  <CAS> (234)
66-97-7

>  <URL> (234)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (235)
1734

>  <Formula> (235)
C16H12O5

>  <MolWeight> (235)
284.26348

>  <Cat> (235)
S4743

>  <Name> (235)
Wogonin

>  <Synonyms> (235)
Vogonin

>  <Target> (235)
CDK

>  <Form> (235)
Free Base

>  <CAS> (235)
632-85-9

>  <URL> (235)
http://www.selleckchem.com/products/wogonin.html

$$$$
Stavudine.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (236)
1745

>  <Formula> (236)
C10H12N2O4

>  <MolWeight> (236)
224.21328

>  <Cat> (236)
S1398

>  <Name> (236)
Stavudine

>  <Synonyms> (236)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (236)
Reverse Transcriptase

>  <Form> (236)
free base

>  <CAS> (236)
3056-17-5

>  <URL> (236)
http://selleckchem.com/products/Stavudine.html

$$$$
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csChFnd80/05152013472D

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  1 30  1  1  0  0  0
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 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (237)
1765

>  <Formula> (237)
C30H52O4

>  <MolWeight> (237)
476.73148

>  <Cat> (237)
S3617

>  <Name> (237)
(20S)-Protopanaxatriol

>  <Synonyms> (237)
g-PPT, 20(S)-APPT

>  <Target> (237)
GR,ER

>  <Form> (237)
free base

>  <CAS> (237)
34080-08-5

>  <URL> (237)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/05152013472D

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    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4042    5.5126    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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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (238)
1775

>  <Formula> (238)
C17H19FN2O7S

>  <MolWeight> (238)
414.4053632

>  <Cat> (238)
S3621

>  <Name> (238)
Pazufloxacin mesylate

>  <Synonyms> (238)
T-3762, Pazucross

>  <Target> (238)
Antifection

>  <Form> (238)
methanesulfonate

>  <CAS> (238)
163680-77-1

>  <URL> (238)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/05152013472D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (239)
1781

>  <Formula> (239)
C5H8N2O2

>  <MolWeight> (239)
128.12922

>  <Cat> (239)
S3702

>  <Name> (239)
Dihydrothymine

>  <Synonyms> (239)
N/A

>  <Target> (239)
Others

>  <Form> (239)
free base

>  <CAS> (239)
696-04-8

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

$$$$
S3725 ELR-510444.cdx
csChFnd80/05152013472D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7985    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (240)
1806

>  <Formula> (240)
C19H16N2O2S2

>  <MolWeight> (240)
368.47254

>  <Cat> (240)
S3725

>  <Name> (240)
ELR-510444

>  <Synonyms> (240)
N/A

>  <Target> (240)
microtubule

>  <Form> (240)
free base

>  <CAS> (240)
1233948-35-0

>  <URL> (240)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/05152013472D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 11 15  2  0  0  0  0
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  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (241)
1807

>  <Formula> (241)
C9H12Cl2N4O2

>  <MolWeight> (241)
279.12318

>  <Cat> (241)
S3731

>  <Name> (241)
Tipiracil hydrochloride

>  <Synonyms> (241)
MA-1 hydrochloride

>  <Target> (241)
thymidine phosphorylase

>  <Form> (241)
hydrochloride

>  <CAS> (241)
183204-72-0

>  <URL> (241)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/05152013472D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (242)
1813

>  <Formula> (242)
C13H11NO3

>  <MolWeight> (242)
229.23134

>  <Cat> (242)
S3641

>  <Name> (242)
Osalmid

>  <Synonyms> (242)
N/A

>  <Target> (242)
ribonucleotide reductase

>  <Form> (242)
free base

>  <CAS> (242)
526-18-1

>  <URL> (242)
http://www.selleckchem.com/products/osalmid.html

$$$$
Colchicine.cdx
csChFnd80/05152013472D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  8  2  0  0  0  0
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M  END
>  <Mol_ID> (243)
1867

>  <Formula> (243)
C22H25NO6

>  <MolWeight> (243)
399.437

>  <Cat> (243)
S2284

>  <Name> (243)
Colchicine

>  <Synonyms> (243)
Colchineos, Colchisol, Colcin

>  <Target> (243)
Microtubule Associated inhibitor 

>  <Form> (243)
free base

>  <CAS> (243)
64-86-8

>  <URL> (243)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (244)
1882

>  <Formula> (244)
C11H12O5

>  <MolWeight> (244)
224.20998

>  <Cat> (244)
S3981

>  <Name> (244)
Sinapinic Acid

>  <Synonyms> (244)
Sinapic acid

>  <Target> (244)
Others

>  <Form> (244)
free base

>  <CAS> (244)
530-59-6

>  <URL> (244)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/05152013472D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (245)
1946

>  <Formula> (245)
C18H16O7

>  <MolWeight> (245)
344.31544

>  <Cat> (245)
S3846

>  <Name> (245)
Eupatilin

>  <Synonyms> (245)
NSC 122413

>  <Target> (245)
Others

>  <Form> (245)
free base

>  <CAS> (245)
22368-21-4

>  <URL> (245)
http://www.selleckchem.com/products/eupatilin.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/05152013472D

 40 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (246)
2009

>  <Formula> (246)
C20H31CaN7O12

>  <MolWeight> (246)
601.57784

>  <Cat> (246)
S1236

>  <Name> (246)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (246)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (246)
Others

>  <Form> (246)
Hydrate

>  <CAS> (246)
6035-45-6

>  <URL> (246)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/05152013472D

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HDAC

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>  <CAS> (248)
287383-59-9

>  <URL> (248)
https://www.selleckchem.com/products/scriptaid.html

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ATM/ATR

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905973-89-9

>  <URL> (249)
http://www.selleckchem.com/products/cgk-733.html

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1231930-82-7

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M  END
>  <Mol_ID> (251)
2038

>  <Formula> (251)
C11H17N5O2

>  <MolWeight> (251)
251.28498

>  <Cat> (251)
S7114

>  <Name> (251)
NU6027

>  <Synonyms> (251)
N/A

>  <Target> (251)
CDK

>  <Form> (251)
Free Base

>  <CAS> (251)
220036-08-8

>  <URL> (251)
http://www.selleckchem.com/products/nu6027.html

$$$$
IU1.cdx
csChFnd80/05152013472D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (252)
2039

>  <Formula> (252)
C18H21FN2O

>  <MolWeight> (252)
300.3705432

>  <Cat> (252)
S7134

>  <Name> (252)
IU1

>  <Synonyms> (252)
N/A

>  <Target> (252)
Proteasome

>  <Form> (252)
Free Base

>  <CAS> (252)
314245-33-5

>  <URL> (252)
http://www.selleckchem.com/products/iu1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/05152013472D

 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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   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4932    1.4000    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (253)
2042

>  <Formula> (253)
C18H32ClN3O8P2

>  <MolWeight> (253)
515.862502

>  <Cat> (253)
S4157

>  <Name> (253)
Chloroquine Phosphate

>  <Synonyms> (253)
N/A

>  <Target> (253)
Others

>  <Form> (253)
Diphosphate

>  <CAS> (253)
50-63-5

>  <URL> (253)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/05152013472D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 16  2  0  0  0  0
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 17 18  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (254)
2049

>  <Formula> (254)
C17H11Cl3N2O3

>  <MolWeight> (254)
397.63984

>  <Cat> (254)
S7135

>  <Name> (254)
LDN-57444

>  <Synonyms> (254)
N/A

>  <Target> (254)
Proteasome

>  <Form> (254)
Free Base

>  <CAS> (254)
668467-91-2

>  <URL> (254)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/05152013472D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
  8 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 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (255)
2065

>  <Formula> (255)
C21H20O8

>  <MolWeight> (255)
400.3787

>  <Cat> (255)
S2254

>  <Name> (255)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (255)
DMEP

>  <Target> (255)
Microtubule Associated

>  <Form> (255)
free base

>  <CAS> (255)
6559-91-7

>  <URL> (255)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/05152013472D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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
  4  3  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
  9  8  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
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 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 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (256)
2083

>  <Formula> (256)
C30H50O5

>  <MolWeight> (256)
490.715

>  <Cat> (256)
S3894

>  <Name> (256)
Cycloastragenol

>  <Synonyms> (256)
Cyclogalegigenin, Astramembrangenin

>  <Target> (256)
telomerase

>  <Form> (256)
free base

>  <CAS> (256)
84605-18-5

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

$$$$
S3895 Sophoridine.cdx
csChFnd80/05152013472D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    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 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  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (257)
2084

>  <Formula> (257)
C15H24N2O

>  <MolWeight> (257)
248.36386

>  <Cat> (257)
S3895

>  <Name> (257)
Sophoridine

>  <Synonyms> (257)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (257)
Others

>  <Form> (257)
free base

>  <CAS> (257)
6882-68-4

>  <URL> (257)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/05152013472D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    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  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  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 22  2  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> (258)
2087

>  <Formula> (258)
C20H16N2O5

>  <MolWeight> (258)
364.35144

>  <Cat> (258)
S3898

>  <Name> (258)
Hydroxy Camptothecine

>  <Synonyms> (258)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (258)
DNA topoisomerase I

>  <Form> (258)
free base

>  <CAS> (258)
64439-81-2

>  <URL> (258)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/05152013472D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    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
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    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  9  1  0  0  0  0
 10 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> (259)
2106

>  <Formula> (259)
C16H12O3

>  <MolWeight> (259)
252.26468

>  <Cat> (259)
S4782

>  <Name> (259)
5-methoxyflavone

>  <Synonyms> (259)
N/A

>  <Target> (259)
DNA polymerase ¦Â

>  <Form> (259)
free base

>  <CAS> (259)
42079-78-7

>  <URL> (259)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/05152013472D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2591    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5806    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    4.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6057    5.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    6.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    7.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
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M  END
>  <Mol_ID> (260)
2175

>  <Formula> (260)
C30H50O5

>  <MolWeight> (260)
490.715

>  <Cat> (260)
S4981

>  <Name> (260)
Cyclogalegenol

>  <Synonyms> (260)
Astramembrangenin, Cyclosieversigenin

>  <Target> (260)
Telomerase

>  <CAS> (260)
78574-94-4

>  <URL> (260)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
Sodium valproate.cdx
csChFnd80/05152013472D

 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
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M  END
>  <Mol_ID> (261)
2270

>  <Formula> (261)
C8H15NaO2

>  <MolWeight> (261)
166.19327

>  <Cat> (261)
S1168

>  <Name> (261)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (261)
N/A 

>  <Target> (261)
GABA Receptor, HDAC

>  <CAS> (261)
1069-66-5, 99-66-1 (FREE BASE)

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

$$$$
Enrofloxacin.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (262)
2296

>  <Formula> (262)
C19H22FN3O3

>  <MolWeight> (262)
359.3946832

>  <Cat> (262)
S3059

>  <Name> (262)
Enrofloxacin

>  <Synonyms> (262)
N/A

>  <Target> (262)
Antifection

>  <Form> (262)
Free Base

>  <CAS> (262)
93106-60-6

>  <URL> (262)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
NU7026.cdx
csChFnd80/05152013472D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (263)
2304

>  <Formula> (263)
C17H15NO3

>  <MolWeight> (263)
281.3059

>  <Cat> (263)
S2893

>  <Name> (263)
NU7026

>  <Synonyms> (263)
N/A

>  <Target> (263)
DNA-PK

>  <Form> (263)
Free Base

>  <CAS> (263)
154447-35-5

>  <URL> (263)
http://www.selleckchem.com/products/nu7026.html

$$$$
VE-821.cdx
csChFnd80/05152013472D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (264)
2320

>  <Formula> (264)
C18H16N4O3S

>  <MolWeight> (264)
368.40964

>  <Cat> (264)
S8007

>  <Name> (264)
VE-821

>  <Synonyms> (264)
N/A

>  <Target> (264)
ATM/ATR

>  <Form> (264)
Free Base

>  <CAS> (264)
1232410-49-9

>  <URL> (264)
http://www.selleckchem.com/products/ve-821.html

$$$$
ACY-1215.cdx
csChFnd80/05152013472D

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380315-80-0

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http://www.selleckchem.com/products/tenovin-1.html

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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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
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  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
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (270)
2378

>  <Formula> (270)
C21H16N6O2S2

>  <MolWeight> (270)
448.52074

>  <Cat> (270)
S1118

>  <Name> (270)
XL147 analogue

>  <Synonyms> (270)
SAR245408

>  <Target> (270)
PI3K 

>  <Form> (270)
Free Base

>  <CAS> (270)
956958-53-5

>  <URL> (270)
http://www.selleckchem.com/products/XL147.html

$$$$

csChFnd80/05152013472D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  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  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
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 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (271)
2380

>  <Formula> (271)
C20H19N5Na2O6

>  <MolWeight> (271)
471.3743

>  <Cat> (271)
S1135

>  <Name> (271)
Pemetrexed

>  <Synonyms> (271)
LY-231514

>  <Target> (271)
DHFR, DNA/RNA Synthesis

>  <Form> (271)
Disodium salt

>  <CAS> (271)
150399-23-8

>  <URL> (271)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/05152013472D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  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> (272)
2381

>  <Formula> (272)
C9H12ClF2N3O4

>  <MolWeight> (272)
299.6590864

>  <Cat> (272)
S1149

>  <Name> (272)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (272)
Gemzar

>  <Target> (272)
DNA/RNA Synthesis

>  <Form> (272)
Hydrochloride

>  <CAS> (272)
122111-03-9

>  <URL> (272)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/05152013472D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    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
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  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
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  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (273)
2382

>  <Formula> (273)
C16H15BrClN5O4S

>  <MolWeight> (273)
488.7434

>  <Cat> (273)
S1205

>  <Name> (273)
PIK-75 

>  <Synonyms> (273)
N/A

>  <Target> (273)
PI3K, DNA-PK

>  <Form> (273)
Hydrochloride

>  <CAS> (273)
372196-77-5

>  <URL> (273)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/05152013472D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2498   12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (274)
2384

>  <Formula> (274)
C55H85N17O25S4

>  <MolWeight> (274)
1512.6223

>  <Cat> (274)
S1214

>  <Name> (274)
Bleomycin sulfate

>  <Synonyms> (274)
Blenoxane

>  <Target> (274)
DNA/RNA Synthesis

>  <Form> (274)
Sulfate

>  <CAS> (274)
9041-93-4

>  <URL> (274)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/05152013472D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (275)
2385

>  <Formula> (275)
C6H12N2O4Pt

>  <MolWeight> (275)
371.24848

>  <Cat> (275)
S1215

>  <Name> (275)
Carboplatin

>  <Synonyms> (275)
Paraplatin

>  <Target> (275)
DNA/RNA Synthesis

>  <Form> (275)
Free Base

>  <CAS> (275)
41575-94-4

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

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/05152013472D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (276)
2386

>  <Formula> (276)
C8H14N2O4Pt

>  <MolWeight> (276)
397.28576

>  <Cat> (276)
S1224

>  <Name> (276)
Oxaliplatin (Eloxatin)

>  <Synonyms> (276)
Eloxatin

>  <Target> (276)
DNA/RNA Synthesis 

>  <Form> (276)
Free Base

>  <CAS> (276)
61825-94-3

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

$$$$
Camptothecine.cdx
csChFnd80/05152013472D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (277)
2388

>  <Formula> (277)
C20H16N2O4

>  <MolWeight> (277)
348.35204

>  <Cat> (277)
S1288

>  <Name> (277)
Camptothecin

>  <Synonyms> (277)
N/A

>  <Target> (277)
Topoisomerase

>  <Form> (277)
Free Base

>  <CAS> (277)
2114454

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

$$$$
Danofloxacin mesylate.cdx
csChFnd80/05152013472D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (278)
2392

>  <Formula> (278)
C20H24FN3O6S

>  <MolWeight> (278)
453.4844632

>  <Cat> (278)
S3058

>  <Name> (278)
Danofloxacin Mesylate

>  <Synonyms> (278)
N/A

>  <Target> (278)
Antifection

>  <Form> (278)
Mesylate

>  <CAS> (278)
119478-55-6

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

$$$$
Ellagic acid.cdx
csChFnd80/05152013472D

 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
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M  END
>  <Mol_ID> (279)
2394

>  <Formula> (279)
C14H6O8

>  <MolWeight> (279)
302.19264

>  <Cat> (279)
S1327

>  <Name> (279)
Ellagic acid

>  <Synonyms> (279)
N/A

>  <Target> (279)
Topoisomerases

>  <Form> (279)
Free Base

>  <CAS> (279)
476-66-4

>  <URL> (279)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Mizoribine.cdx
csChFnd80/05152013472D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (280)
2402

>  <Formula> (280)
C9H13N3O6

>  <MolWeight> (280)
259.21602

>  <Cat> (280)
S1384

>  <Name> (280)
Mizoribine (Bredinin)

>  <Synonyms> (280)
HE 69

>  <Target> (280)
DNA/RNA Synthesis

>  <Form> (280)
Free Base

>  <CAS> (280)
50924-49-7

>  <URL> (280)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/05152013472D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (281)
2406

>  <Formula> (281)
C17H19FN4O4

>  <MolWeight> (281)
362.3555632

>  <Cat> (281)
S1464

>  <Name> (281)
Marbofloxacin

>  <Synonyms> (281)
Marbocyl, Zeniquin

>  <Target> (281)
Topoisomerase

>  <Form> (281)
Free Base

>  <CAS> (281)
115550-35-1

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

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/05152013472D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    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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  1 17  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (282)
2410

>  <Formula> (282)
C16H18FN3O3

>  <MolWeight> (282)
319.3308232

>  <Cat> (282)
S1509

>  <Name> (282)
Norfloxacin (Norxacin)

>  <Synonyms> (282)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (282)
Others

>  <Form> (282)
Free Base

>  <CAS> (282)
70458-96-7

>  <URL> (282)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/05152013472D

 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
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  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> (283)
2411

>  <Formula> (283)
C8H14N3O6P

>  <MolWeight> (283)
279.187021

>  <Cat> (283)
S1516

>  <Name> (283)
Cidofovir (Vistide)

>  <Synonyms> (283)
Vistide

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
113852-37-2

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

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05152013472D

 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
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    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 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> (284)
2421

>  <Formula> (284)
C9H13N3O5

>  <MolWeight> (284)
243.21662

>  <Cat> (284)
S1648

>  <Name> (284)
Cytarabine

>  <Synonyms> (284)
N/A 

>  <Target> (284)
Others

>  <Form> (284)
Free Base

>  <CAS> (284)
147-94-4

>  <URL> (284)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/05152013472D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   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 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (285)
2428

>  <Formula> (285)
C4H7NaO2

>  <MolWeight> (285)
110.08695

>  <Cat> (285)
S1999

>  <Name> (285)
Sodium butyrate

>  <Synonyms> (285)
Butyric acid sodium salt

>  <Target> (285)
HDAC

>  <Form> (285)
Sodium Salt

>  <CAS> (285)
156-54-7

>  <URL> (285)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/05152013472D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    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
 10  5  1  0  0  0  0
  1 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
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  2 18  1  0  0  0  0
  6 19  1  0  0  0  0
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  7 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (286)
2451

>  <Formula> (286)
C17H20ClF2N3O3

>  <MolWeight> (286)
387.8088064

>  <Cat> (286)
S2539

>  <Name> (286)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (286)
Maxaquin, Okacyn, Uniquin

>  <Target> (286)
Antifection

>  <Form> (286)
Hydrochloride 

>  <CAS> (286)
98079-52-8

>  <URL> (286)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/05152013472D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    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
    4.8455    4.1951    0.0000 O   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
    7.2704    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
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    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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 17 11  1  0  0  0  0
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 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
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 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> (287)
2457

>  <Formula> (287)
C25H19NO3S

>  <MolWeight> (287)
413.48826

>  <Cat> (287)
S2638

>  <Name> (287)
NU7441(KU-57788)

>  <Synonyms> (287)
N/A 

>  <Target> (287)
DNA-PK, PI3K

>  <Form> (287)
Free Base

>  <CAS> (287)
503468-95-9 

>  <URL> (287)
http://www.selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/05152013472D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
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 16 17  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (288)
2459

>  <Formula> (288)
C10H12N10O4S

>  <MolWeight> (288)
368.33188

>  <Cat> (288)
S1982

>  <Name> (288)
Adenine sulfate

>  <Synonyms> (288)
N/A

>  <Target> (288)
DNA/RNA Synthesis

>  <Form> (288)
Sulfate

>  <CAS> (288)
321-30-2

>  <URL> (288)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/05152013472D

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2462

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C12H20ClN3O

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Procarbazine hydrochloride (Matulane)

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N/A 

>  <Target> (289)
DNA/RNA

>  <Form> (289)
Hydrochloride

>  <CAS> (289)
366-70-1

>  <URL> (289)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
CCT137690.cdx
csChFnd80/05152013472D

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2475

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C26H31BrN8O

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CCT137690

>  <Synonyms> (290)
N/A

>  <Target> (290)
Aurora Kinase

>  <Form> (290)
Free Base

>  <CAS> (290)
1095382-05-0

>  <URL> (290)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
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2476

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P22077

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N/A

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DUB

>  <Form> (291)
Free Base

>  <CAS> (291)
1247819-59-5

>  <URL> (291)
http://www.selleckchem.com/products/p22077.html

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PR-619

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N/A

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DUB

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Free Base

>  <CAS> (292)
2645-32-1

>  <URL> (292)
http://www.selleckchem.com/products/pr-619.html

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1811-28-5

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177355-84-9

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1207293-36-4

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C8H6N2S3

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Oltipraz

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N/A

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Nrf2

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>  <CAS> (298)
64224-21-1

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

$$$$
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csChFnd80/05152013472D

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N/A

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DNA/RNA Synthesis

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Free Base

>  <CAS> (299)
59-14-3

>  <URL> (299)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

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AZD6738.cdx
csChFnd80/05152013472D

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2545

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C20H24N6O2S

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S7693

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AZD6738

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N/A

>  <Target> (300)
ATM/ATR

>  <Form> (300)
Free Base

>  <CAS> (300)
1352226-88-0

>  <URL> (300)
http://www.selleckchem.com/products/azd6738.html

$$$$
SirReal2.cdx
csChFnd80/05152013472D

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SirReal2

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N/A

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Sirtuin

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Free Base

>  <CAS> (301)
709002-46-0

>  <URL> (301)
http://www.selleck.cn/products/sirreal2.html

$$$$
BAY 1895344.cdx
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2563

>  <Formula> (302)
C20H22ClN7O

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S8666

>  <Name> (302)
BAY 1895344

>  <Synonyms> (302)
N/A

>  <Target> (302)
ATR

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hydrochloride

>  <CAS> (302)
1876467-74-1(free base)

>  <URL> (302)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/05152013472D

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C8H16O2

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Valproic acid

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2-Propylvaleric Acid, Sodium valproate

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HDAC1

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free base

>  <CAS> (303)
99-66-1

>  <URL> (303)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
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csChFnd80/05152013472D

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192441-08-0

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$$$$
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  4  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 15  2  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (308)
2629

>  <Formula> (308)
C18H19Na2O8P

>  <MolWeight> (308)
440.291961

>  <Cat> (308)
S7204

>  <Name> (308)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (308)
N/A

>  <Target> (308)
Microtubule Associated

>  <Form> (308)
Disodium salt

>  <CAS> (308)
168555-66-6

>  <URL> (308)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
RGFP966.cdx
csChFnd80/05152013472D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    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
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 12 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (309)
2633

>  <Formula> (309)
C21H19FN4O

>  <MolWeight> (309)
362.4001632

>  <Cat> (309)
S7229

>  <Name> (309)
RGFP966

>  <Synonyms> (309)
N/A

>  <Target> (309)
HDAC

>  <Form> (309)
Free Base

>  <CAS> (309)
1396841-57-8

>  <URL> (309)
http://www.selleckchem.com/products/rgfp966.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/05152013472D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    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  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 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
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (310)
2636

>  <Formula> (310)
C15H14O3

>  <MolWeight> (310)
242.26986

>  <Cat> (310)
S7261

>  <Name> (310)
Beta-Lapachone

>  <Synonyms> (310)
¦Â-Lapachone, ARQ-501

>  <Target> (310)
Topoisomerase

>  <Form> (310)
Free Base

>  <CAS> (310)
4707-32-8

>  <URL> (310)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/05152013472D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  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
 11 12  2  0  0  0  0
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 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (311)
2642

>  <Formula> (311)
C14H11Cl3N2O3

>  <MolWeight> (311)
361.60774

>  <Cat> (311)
S8077

>  <Name> (311)
RI-1

>  <Synonyms> (311)
RAD51 inhibitor 1

>  <Target> (311)
Others

>  <Form> (311)
Free Base

>  <CAS> (311)
415713-60-9

>  <URL> (311)
http://www.selleckchem.com/products/ri-1.html

$$$$
SRPIN340.cdx
csChFnd80/05152013472D

 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
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    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 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> (312)
2648

>  <Formula> (312)
C18H18F3N3O

>  <MolWeight> (312)
349.3502296

>  <Cat> (312)
S7270

>  <Name> (312)
SRPIN340

>  <Synonyms> (312)
N/A

>  <Target> (312)
Others

>  <Form> (312)
Free Base

>  <CAS> (312)
218156-96-8

>  <URL> (312)
http://www.selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/05152013472D

 36 41  0  0  0  0  0  0  0  0999 V2000
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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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (313)
2649

>  <Formula> (313)
C30H22N4O2

>  <MolWeight> (313)
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>  <Cat> (313)
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ETP-46464

>  <Synonyms> (313)
N/A

>  <Target> (313)
mTOR

>  <Form> (313)
Free Base

>  <CAS> (313)
1345675-02-6

>  <URL> (313)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (314)
2672

>  <Formula> (314)
C34H48Na2O7

>  <MolWeight> (314)
614.72026

>  <Cat> (314)
S4368

>  <Name> (314)
Carbenoxolone disodiuM

>  <Synonyms> (314)
N/A

>  <Target> (314)
Others

>  <Form> (314)
disodiuM

>  <CAS> (314)
7421-40-1

>  <URL> (314)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (315)
2675

>  <Formula> (315)
C12H10N2O5

>  <MolWeight> (315)
262.2182

>  <Cat> (315)
S4361

>  <Name> (315)
cinoxacin

>  <Synonyms> (315)
N/A

>  <Target> (315)
Others

>  <Form> (315)
Free Base

>  <CAS> (315)
28657-80-9

>  <URL> (315)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
TAK-632.cdx
csChFnd80/05152013472D

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2720

>  <Formula> (316)
C27H18F4N4O3S

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>  <Cat> (316)
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>  <Name> (316)
TAK-632

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N/A

>  <Target> (316)
Raf

>  <Form> (316)
Free Base

>  <CAS> (316)
1228591-30-7

>  <URL> (316)
http://www.selleckchem.com/products/tak-632.html

$$$$
GSK2606414.cdx
csChFnd80/05152013472D

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2723

>  <Formula> (317)
C24H20F3N5O

>  <MolWeight> (317)
451.4437096

>  <Cat> (317)
S7307

>  <Name> (317)
GSK2606414

>  <Synonyms> (317)
N/A

>  <Target> (317)
PERK

>  <Form> (317)
Free Base

>  <CAS> (317)
1337531-36-8

>  <URL> (317)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
Rilpivirine.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (318)
2731

>  <Formula> (318)
C22H18N6

>  <MolWeight> (318)
366.41852

>  <Cat> (318)
S7303

>  <Name> (318)
Rilpivirine

>  <Synonyms> (318)
R278474, TMC278

>  <Target> (318)
Reverse Transcriptase

>  <Form> (318)
Free Base

>  <CAS> (318)
500287-72-9

>  <URL> (318)
http://www.selleckchem.com/products/rilpivirine.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (319)
2734

>  <Formula> (319)
C20H25N3O2

>  <MolWeight> (319)
339.4314

>  <Cat> (319)
S7292

>  <Name> (319)
RG2833 (RGFP109)

>  <Synonyms> (319)
N/A

>  <Target> (319)
HDAC

>  <Form> (319)
Free Base

>  <CAS> (319)
1215493-56-3

>  <URL> (319)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
NMS-873.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (320)
2741

>  <Formula> (320)
C27H28N4O3S2

>  <MolWeight> (320)
520.66622

>  <Cat> (320)
S7285

>  <Name> (320)
NMS-873

>  <Synonyms> (320)
N/A

>  <Target> (320)
p97

>  <Form> (320)
Free Base

>  <CAS> (320)
1418013-75-8

>  <URL> (320)
http://www.selleckchem.com/products/nms-873.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (321)
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Ribociclib (LEE011)

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N/A

>  <Target> (326)
CDK

>  <Form> (326)
Free Base

>  <CAS> (326)
1211441-98-3

>  <URL> (326)
http://www.selleckchem.com/products/lee011.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (327)
2765

>  <Formula> (327)
C19H19N3O2

>  <MolWeight> (327)
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S7438

>  <Name> (327)
ME0328

>  <Synonyms> (327)
N/A

>  <Target> (327)
PARP

>  <Form> (327)
Free Base

>  <CAS> (327)
1445251-22-8

>  <URL> (327)
http://www.selleckchem.com/products/me0328.html

$$$$
LM-3130 CW069.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (328)
2768

>  <Formula> (328)
C23H21IN2O3

>  <MolWeight> (328)
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>  <Cat> (328)
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CW069

>  <Synonyms> (328)
N/A

>  <Target> (328)
Microtubule Associated

>  <Form> (328)
Free Base

>  <URL> (328)
http://www.selleckchem.com/products/cw069.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/05152013472D

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Triapine

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>  <Target> (329)
DNA/RNA Synthesis

>  <Form> (329)
Free Base

>  <CAS> (329)
236392-56-6

>  <URL> (329)
http://www.selleckchem.com/products/triapine.html

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/05152013472D

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>  <Formula> (330)
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DNA/RNA Synthesis

>  <Form> (330)
Free Base

>  <CAS> (330)
6960-45-8

>  <URL> (330)
http://www.selleckchem.com/products/crt0044876.html

$$$$
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1088965-37-0

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CDK

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1073485-20-7

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http://www.selleckchem.com/products/ldc000067.html

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FH535.cdx
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108409-83-2

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (335)
2852

>  <Formula> (335)
C22H31Cl2N7O5

>  <MolWeight> (335)
544.43144

>  <Cat> (335)
S7417

>  <Name> (335)
Puromycin 2HCl

>  <Synonyms> (335)
N/A

>  <Target> (335)
Antifection

>  <Form> (335)
Dihydrochloride

>  <CAS> (335)
58-58-2

>  <URL> (335)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (336)
2853

>  <Formula> (336)
C25H21F3N4O3S

>  <MolWeight> (336)
514.5194496

>  <Cat> (336)
S7324

>  <Name> (336)
TMP269

>  <Synonyms> (336)
N/A

>  <Target> (336)
HDAC

>  <Form> (336)
Free Base

>  <CAS> (336)
1314890-29-3

>  <URL> (336)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/05152013472D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (337)
2854

>  <Formula> (337)
C18H18N4O3S2

>  <MolWeight> (337)
402.49052

>  <Cat> (337)
S7546

>  <Name> (337)
Pritelivir (BAY 57-1293)

>  <Synonyms> (337)
N/A

>  <Target> (337)
DNA/RNA Synthesis

>  <Form> (337)
Free Base

>  <CAS> (337)
348086-71-5

>  <URL> (337)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (338)
2880

>  <Formula> (338)
C20H18FN5O2

>  <MolWeight> (338)
379.3876232

>  <Cat> (338)
S7097

>  <Name> (338)
HSP990 (NVP-HSP990)

>  <Synonyms> (338)
N/A

>  <Target> (338)
HSP (e.g. HSP90)

>  <Form> (338)
Free Base

>  <CAS> (338)
934343-74-5

>  <URL> (338)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/05152013472D

 20 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (339)
2885

>  <Formula> (339)
C15H22N2O3

>  <MolWeight> (339)
278.34678

>  <Cat> (339)
S7595

>  <Name> (339)
Santacruzamate A (CAY10683)

>  <Synonyms> (339)
N/A

>  <Target> (339)
HDAC

>  <Form> (339)
Free Base

>  <CAS> (339)
1477949-42-0

>  <URL> (339)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
NMS-P937.cdx
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2887

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C24H27F3N8O3

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NMS-P937 (NMS1286937)

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N/A

>  <Target> (340)
PLK

>  <Form> (340)
Free Base

>  <CAS> (340)
1034616-18-6

>  <URL> (340)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Tasquinimod .cdx
csChFnd80/05152013472D

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>  <Mol_ID> (341)
2901

>  <Formula> (341)
C20H17F3N2O4

>  <MolWeight> (341)
406.3551896

>  <Cat> (341)
S7617

>  <Name> (341)
Tasquinimod

>  <Synonyms> (341)
ABR-215050

>  <Target> (341)
HDAC

>  <Form> (341)
Free Base

>  <CAS> (341)
254964-60-8

>  <URL> (341)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (342)
2902

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C23H13Cl2N3O2

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434.27422

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AGK2

>  <Synonyms> (342)
N/A

>  <Target> (342)
Sirtuin

>  <Form> (342)
Free Base

>  <CAS> (342)
304896-28-4

>  <URL> (342)
http://www.selleckchem.com/products/agk2.html

$$$$
Splitomicin.cdx
csChFnd80/05152013472D

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2908

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C13H10O2

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Splitomicin

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N/A

>  <Target> (343)
Sirtuin

>  <Form> (343)
Free Base

>  <CAS> (343)
1384339

>  <URL> (343)
http://www.selleckchem.com/products/splitomicin.html

$$$$
URMC-099.cdx
csChFnd80/05152013472D

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   10.3084    6.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1847    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172    5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790    6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2579    3.0993    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
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (344)
2910

>  <Formula> (344)
C27H27N5

>  <MolWeight> (344)
421.53678

>  <Cat> (344)
S7343

>  <Name> (344)
URMC-099

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <Form> (344)
Free Base

>  <CAS> (344)
1229582-33-5

>  <URL> (344)
http://www.selleckchem.com/products/urmc-099.html

$$$$
Remodelin.cdx
csChFnd80/05152013472D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6887    5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    6.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4386    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3671    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (345)
2915

>  <Formula> (345)
C15H15BrN4S

>  <MolWeight> (345)
363.2754

>  <Cat> (345)
S7641

>  <Name> (345)
Remodelin

>  <Synonyms> (345)
N/A

>  <Target> (345)
Histone Acetyltransferase

>  <Form> (345)
hydrochloride salt

>  <CAS> (345)
1622921-15-6

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

$$$$
Nedaplatin.cdx
csChFnd80/05152013472D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  1  1  1  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  2  3  1  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
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (346)
2921

>  <Formula> (346)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (346)
269.11348

>  <Cat> (346)
S1826

>  <Name> (346)
Nedaplatin

>  <Synonyms> (346)
N/A

>  <Target> (346)
DNA/RNA Synthesis

>  <Form> (346)
Free Base

>  <CAS> (346)
95734-82-0

>  <URL> (346)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
PJ34.cdx
csChFnd80/05152013472D

 23 24  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
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    1.2124    4.9000    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
    7.2746    2.8000    0.0000 N   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
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    8.4870    2.1000    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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (347)
2926

>  <Formula> (347)
C17H18ClN3O2

>  <MolWeight> (347)
331.79672

>  <Cat> (347)
S7300

>  <Name> (347)
PJ34 hcl

>  <Synonyms> (347)
N/A

>  <Target> (347)
PARP

>  <Form> (347)
Hydrochloride

>  <CAS> (347)
344458-15-7

>  <URL> (347)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/05152013472D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    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  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (348)
2930

>  <Formula> (348)
C17H27ClN8O5

>  <MolWeight> (348)
458.89988

>  <Cat> (348)
S7419

>  <Name> (348)
Blasticidin S HCl

>  <Synonyms> (348)
Blasticidine S HCl

>  <Target> (348)
DNA/RNA Synthesis

>  <Form> (348)
hydrochloride salt

>  <CAS> (348)
589205

>  <URL> (348)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/05152013472D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    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
    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  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    7.0000    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    4.9000    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
    4.8497    7.0000    0.0000 N   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  3  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    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
   10.9119    2.1000    0.0000 N   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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (349)
2936

>  <Formula> (349)
C18H28ClN3O5S

>  <MolWeight> (349)
433.95002

>  <Cat> (349)
S4430

>  <Name> (349)
Hydroxychloroquine Sulfate

>  <Synonyms> (349)
N/A

>  <Target> (349)
Autophagy

>  <Form> (349)
Sulfate

>  <CAS> (349)
747-36-4

>  <URL> (349)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
YK-4-279.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (350)
2954

>  <Formula> (350)
C17H13Cl2NO4

>  <MolWeight> (350)
366.19542

>  <Cat> (350)
S7679

>  <Name> (350)
YK-4-279

>  <Synonyms> (350)
N/A

>  <Target> (350)
DNA/RNA Synthesis

>  <Form> (350)
Free Base

>  <CAS> (350)
1037184-44-3

>  <URL> (350)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (351)
2955

>  <Formula> (351)
C21H27N7O

>  <MolWeight> (351)
393.48538

>  <Cat> (351)
S7588

>  <Name> (351)
Reversine

>  <Synonyms> (351)
N/A

>  <Target> (351)
Adenosine Receptor

>  <Form> (351)
Free Base

>  <CAS> (351)
656820-32-5

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

$$$$
CAY10603.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (352)
2956

>  <Formula> (352)
C22H30N4O6

>  <MolWeight> (352)
446.4968

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CAY10603

>  <Synonyms> (352)
N/A

>  <Target> (352)
HDAC

>  <Form> (352)
Free Base

>  <CAS> (352)
1045792-66-2

>  <URL> (352)
http://www.selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/05152013472D

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C13H11N3O2

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N/A

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CDK

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Free Base

>  <CAS> (353)
377090-84-1

>  <URL> (353)
http://www.selleckchem.com/products/su9516.html

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HDAC

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Free Base

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1418033-25-6

>  <URL> (354)
http://www.selleckchem.com/products/lmk-235.html

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BMH-21

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>  <Target> (355)
DNA/RNA Synthesis

>  <Form> (355)
Free Base

>  <CAS> (355)
896705-16-1

>  <URL> (355)
http://www.selleckchem.com/products/bmh-21.html

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HPOB.cdx
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>  <Formula> (356)
C17H18N2O4

>  <MolWeight> (356)
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>  <Cat> (356)
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HPOB

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N/A

>  <Target> (356)
HDAC

>  <Form> (356)
Free Base

>  <CAS> (356)
1429651-50-2

>  <URL> (356)
http://www.selleckchem.com/products/hpob.html

$$$$
4SC-202.cdx
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>  <Mol_ID> (357)
2972

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C23H21N5O3S

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N/A

>  <Target> (357)
HDAC

>  <Form> (357)
Free Base

>  <CAS> (357)
910462-43-0

>  <URL> (357)
http://www.selleckchem.com/products/4sc-202.html

$$$$
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1609960-31-7

>  <URL> (358)
http://www.selleckchem.com/products/th588.html

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M  END
>  <Mol_ID> (359)
2977

>  <Formula> (359)
C27H31FN6OS

>  <MolWeight> (359)
506.6380432

>  <Cat> (359)
S7623

>  <Name> (359)
PI-3065

>  <Synonyms> (359)
N/A

>  <Target> (359)
PI3K

>  <Form> (359)
Free Base

>  <CAS> (359)
955977-50-1

>  <URL> (359)
http://www.selleckchem.com/products/pi-3065.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (360)
2981

>  <Formula> (360)
C24H28Cl2N2O4

>  <MolWeight> (360)
479.39612

>  <Cat> (360)
S7720

>  <Name> (360)
SBE 13 HCl

>  <Synonyms> (360)
N/A

>  <Target> (360)
PLK

>  <Form> (360)
Hydrochloride

>  <CAS> (360)
1052532-15-6

>  <URL> (360)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
LFM-A13.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (361)
2985

>  <Formula> (361)
C11H8Br2N2O2

>  <MolWeight> (361)
360.00142

>  <Cat> (361)
S7734

>  <Name> (361)
LFM-A13

>  <Synonyms> (361)
N/A

>  <Target> (361)
BTK

>  <Form> (361)
Free Base

>  <CAS> (361)
244240-24-2

>  <URL> (361)
http://www.selleckchem.com/products/lfm-a13.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/05152013472D

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A   34
5/2H2O
M  END
>  <Mol_ID> (362)
3006

>  <Formula> (362)
C20H19N5Na2O6R

>  <MolWeight> (362)
471.3743

>  <Cat> (362)
S7785

>  <Name> (362)
Pemetrexed Disodium Hydrate

>  <Synonyms> (362)
LY-231514 Disodium Hydrate

>  <Target> (362)
DHFR

>  <Form> (362)
Disodium Hydrate

>  <CAS> (362)
357166-30-4

>  <URL> (362)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (363)
3015

>  <Formula> (363)
C24H30ClN7O2

>  <MolWeight> (363)
483.9937

>  <Cat> (363)
S1116

>  <Name> (363)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (363)
N/A

>  <Target> (363)
CDK

>  <Form> (363)
Hydrochloride

>  <CAS> (363)
827022-32-2, 571190-30-2 (free base)

>  <URL> (363)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (364)
3016

>  <Formula> (364)
C26H35N7O6S

>  <MolWeight> (364)
573.6644

>  <Cat> (364)
S1579

>  <Name> (364)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (364)
N/A

>  <Target> (364)
CDK

>  <Form> (364)
Isethionate

>  <CAS> (364)
827022-33-3, 571190-30-2(free base)

>  <URL> (364)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (365)
3017

>  <Formula> (365)
C21H22Cl2FN5O

>  <MolWeight> (365)
450.3366832

>  <Cat> (365)
S7505

>  <Name> (365)
(S)-crizotinib

>  <Synonyms> (365)
N/A

>  <Target> (365)
MTH1

>  <Form> (365)
Free Base

>  <CAS> (365)
1374356-45-2

>  <URL> (365)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/05152013472D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (366)
3022

>  <Formula> (366)
C18H20O5

>  <MolWeight> (366)
316.3484

>  <Cat> (366)
S7783

>  <Name> (366)
Combretastatin A4

>  <Synonyms> (366)
N/A

>  <Target> (366)
Microtubule Associated

>  <Form> (366)
Free Base

>  <CAS> (366)
117048-59-6

>  <URL> (366)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/05152013472D

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N/A

>  <Target> (367)
Sirtuin

>  <Form> (367)
Free Base

>  <CAS> (367)
1093403-33-8

>  <URL> (367)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Ro-3306.cdx
csChFnd80/05152013472D

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C18H13N3OS2

>  <MolWeight> (368)
351.44532

>  <Cat> (368)
S7747

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Ro-3306

>  <Synonyms> (368)
N/A

>  <Target> (368)
CDK

>  <Form> (368)
Free Base

>  <CAS> (368)
872573-93-8

>  <URL> (368)
http://www.selleckchem.com/products/ro-3306.html

$$$$
BRD73954.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (369)
3025

>  <Formula> (369)
C16H16N2O3

>  <MolWeight> (369)
284.30984

>  <Cat> (369)
S7726

>  <Name> (369)
BRD73954

>  <Synonyms> (369)
N/A

>  <Target> (369)
HDAC

>  <Form> (369)
Free Base

>  <CAS> (369)
1440209-96-0

>  <URL> (369)
http://www.selleckchem.com/products/brd73954.html

$$$$
Purvalanol A.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (370)
3035

>  <Formula> (370)
C19H25ClN6O

>  <MolWeight> (370)
388.8944

>  <Cat> (370)
S7793

>  <Name> (370)
Purvalanol A

>  <Synonyms> (370)
N/A

>  <Target> (370)
CDK

>  <Form> (370)
Free Base

>  <CAS> (370)
212844-53-6

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

$$$$
NU1025.cdx
csChFnd80/05152013472D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (371)
3037

>  <Formula> (371)
C9H8N2O2

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>  <Cat> (371)
S7730

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NU1025

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NSC 696807

>  <Target> (371)
PARP

>  <Form> (371)
Free Base

>  <CAS> (371)
90417-38-2

>  <URL> (371)
http://www.selleckchem.com/products/nu1025.html

$$$$
KNK437.cdx
csChFnd80/05152013472D

 18 20  0  0  0  0  0  0  0  0999 V2000
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3044

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C13H11NO4

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KNK437

>  <Synonyms> (372)
N/A

>  <Target> (372)
HSP (e.g. HSP90)

>  <Form> (372)
Free Base

>  <CAS> (372)
218924-25-5

>  <URL> (372)
http://www.selleckchem.com/products/knk437.html

$$$$
D 4476.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (373)
3046

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C23H18N4O3

>  <MolWeight> (373)
398.41402

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S7642

>  <Name> (373)
D 4476

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
Free Base

>  <CAS> (373)
301836-43-1

>  <URL> (373)
http://www.selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (374)
3049

>  <Formula> (374)
C16H18Cl3N5O2

>  <MolWeight> (374)
418.70542

>  <Cat> (374)
S7808

>  <Name> (374)
AT7519 HCl

>  <Synonyms> (374)
N/A

>  <Target> (374)
CDK

>  <Form> (374)
Hydrochloride

>  <CAS> (374)
902135-91-5

>  <URL> (374)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Pyridostatin.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (375)
3052

>  <Formula> (375)
C33H33F3N8O7

>  <MolWeight> (375)
710.6597296

>  <Cat> (375)
S7444

>  <Name> (375)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (375)
N/A

>  <Target> (375)
DNA/RNA Synthesis

>  <Form> (375)
trifluoroacetat

>  <CAS> (375)
1085412-37-8

>  <URL> (375)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
BG45.cdx
csChFnd80/05152013472D

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C11H10N4O

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BG45

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N/A

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HDAC

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Free Base

>  <CAS> (376)
926259-99-6

>  <URL> (376)
http://www.selleckchem.com/products/bg45.html

$$$$
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C21H29N6O5P

>  <MolWeight> (377)
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>  <Cat> (377)
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>  <Name> (377)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (377)
N/A

>  <Target> (377)
Reverse Transcriptase

>  <Form> (377)
Free Base

>  <CAS> (377)
379270-37-8

>  <URL> (377)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
E3330.cdx
csChFnd80/05152013472D

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3064

>  <Formula> (378)
C21H30O6

>  <MolWeight> (378)
378.4593

>  <Cat> (378)
S7445

>  <Name> (378)
E3330

>  <Synonyms> (378)
N/A

>  <Target> (378)
DNA/RNA Synthesis

>  <Form> (378)
Free Base

>  <CAS> (378)
136164-66-4

>  <URL> (378)
http://www.selleckchem.com/products/e3330.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (379)
3068

>  <Formula> (379)
C5H4FN3O2

>  <MolWeight> (379)
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Favipiravir (T-705)

>  <Synonyms> (379)
N/A

>  <Target> (379)
DNA/RNA Synthesis

>  <Form> (379)
Free Base

>  <CAS> (379)
259793-96-9

>  <URL> (379)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
6-Thio-dG.cdx
csChFnd80/05152013472D

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>  <Name> (380)
6-Thio-dG

>  <Synonyms> (380)
N/A

>  <Target> (380)
DNA/RNA Synthesis

>  <Form> (380)
Free Base

>  <CAS> (380)
789-61-7

>  <URL> (380)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
CB-5083.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (381)
3098

>  <Formula> (381)
C24H23N5O2

>  <MolWeight> (381)
413.47172

>  <Cat> (381)
S8101

>  <Name> (381)
CB-5083

>  <Synonyms> (381)
N/A

>  <Target> (381)
ATPase

>  <Form> (381)
Free Base

>  <CAS> (381)
1542705-92-9

>  <URL> (381)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Mitomycin C.cdx
csChFnd80/05152013472D

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DNA/RNA Synthesis

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18451

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NVP-TNKS656.cdx
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PARP

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Free Base

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1419949-20-4

>  <URL> (383)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
KD025 (SLx-2119).cdx
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ROCK

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911417-87-3

>  <URL> (384)
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$$$$
Mirin.cdx
csChFnd80/05152013472D

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$$$$
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1357470-29-1

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http://www.selleckchem.com/products/on123300.html

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1645286-75-4

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http://www.selleckchem.com/products/az6102.html

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Kenpaullone.cdx
csChFnd80/05152013472D

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Halofuginone.cdx
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55837-20-2

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csChFnd80/05152013472D

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21919-05-1

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http://www.selleckchem.com/products/cb1954.html

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SCR7.cdx
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14892-97-8

>  <URL> (393)
http://www.selleckchem.com/products/scr7.html

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IC261.cdx
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Casein Kinase

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186611-52-9

>  <URL> (394)
http://www.selleckchem.com/products/ic261.html

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Tubercidin.cdx
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69-33-0

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$$$$
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>  <Mol_ID> (396)
3221

>  <Formula> (396)
C19H19N7O6

>  <MolWeight> (396)
441.39746

>  <Cat> (396)
S4605

>  <Name> (396)
Folic acid

>  <Synonyms> (396)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (396)
Vitamin

>  <Form> (396)
Free Base

>  <CAS> (396)
59-30-3

>  <URL> (396)
http://www.selleckchem.com/products/folic-acid.html

$$$$
RS-1.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (397)
3230

>  <Formula> (397)
C20H16Br2N2O3S

>  <MolWeight> (397)
524.22564

>  <Cat> (397)
S8234

>  <Name> (397)
RS-1

>  <Synonyms> (397)
N/A

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <CAS> (397)
312756-74-4

>  <URL> (397)
http://www.selleckchem.com/products/rs-1.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (398)
3243

>  <Formula> (398)
C26H28N4O4S

>  <MolWeight> (398)
492.58992

>  <Cat> (398)
S7625

>  <Name> (398)
MK-4827(Niraparib) tosylate

>  <Synonyms> (398)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (398)
PARP

>  <Form> (398)
4-?methylbenzen

>  <CAS> (398)
1038915-73-9

>  <URL> (398)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (399)
3245

>  <Formula> (399)
C13H7Cl2N3O

>  <MolWeight> (399)
292.12018

>  <Cat> (399)
S8323

>  <Name> (399)
ITSA-1 (ITSA1)

>  <Synonyms> (399)
N/A

>  <Target> (399)
HDAC

>  <Form> (399)
Free Base

>  <CAS> (399)
200626-61-5

>  <URL> (399)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/05152013472D

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LY3023414

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GTPL8918

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Akt

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1386874-06-1

>  <URL> (400)
http://www.selleckchem.com/products/ly3023414.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/05152013472D

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Saccharin 1-methylimidazole (SMI)

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N/A

>  <Target> (401)
DNA/RNA Synthesis

>  <Form> (401)
Free Base

>  <CAS> (401)
482333-74-4

>  <URL> (401)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
Melphalan.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (402)
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Alkeran, Sarcolysin, L-PAM

>  <Target> (402)
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Free Base

>  <CAS> (402)
148-82-3

>  <URL> (402)
http://www.selleckchem.com/products/melphalan.html

$$$$
CeMMEC13.cdx
csChFnd80/05152013472D

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3282

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C19H16N2O4

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CeMMEC13

>  <Synonyms> (403)
N/A

>  <Target> (403)
Others

>  <Form> (403)
Free Base

>  <CAS> (403)
1790895-25-8

>  <URL> (403)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (404)
3283

>  <Formula> (404)
C23H20F2N2O4S

>  <MolWeight> (404)
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>  <Cat> (404)
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>  <Name> (404)
RHPS 4 methosulfate

>  <Synonyms> (404)
NSC714187

>  <Target> (404)
Telomerase

>  <Form> (404)
methyl sulfate

>  <CAS> (404)
390362-78-4

>  <URL> (404)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (405)
3297

>  <Formula> (405)
C18H20ClN5O4S

>  <MolWeight> (405)
437.9005

>  <Cat> (405)
S7518

>  <Name> (405)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (405)
N/A

>  <Target> (405)
Topoisomerase

>  <Form> (405)
hydrochloride

>  <CAS> (405)
175519-16-1

>  <URL> (405)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$

csChFnd80/05152013472D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   12.1260    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  6  2  0  0  0  0
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M  END
>  <Mol_ID> (406)
3317

>  <Formula> (406)
C20H25N3O2

>  <MolWeight> (406)
339.4314

>  <Cat> (406)
S1073

>  <Name> (406)
BML210/CAY10433

>  <Synonyms> (406)
N/A

>  <Target> (406)
HDAC

>  <Form> (406)
Free Base

>  <CAS> (406)
537034-17-6

>  <URL> (406)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
Rbin-1.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (407)
3319

>  <Formula> (407)
C13H12N4S

>  <MolWeight> (407)
256.32618

>  <Cat> (407)
S8376

>  <Name> (407)
Rbin-1

>  <Synonyms> (407)
ribozinoindole-1

>  <Target> (407)
DNA/RNA Synthesis

>  <Form> (407)
Free Base

>  <CAS> (407)
328023-11-6

>  <URL> (407)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/05152013472D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (408)
3322

>  <Formula> (408)
C14H24Cl2N4O2

>  <MolWeight> (408)
351.27196

>  <Cat> (408)
S8370

>  <Name> (408)
BGP-15 2HCl

>  <Synonyms> (408)
N/A

>  <Target> (408)
PARP

>  <Form> (408)
dihydrochloride

>  <CAS> (408)
66611-37-8

>  <URL> (408)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CC-115.cdx
csChFnd80/05152013472D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (409)
3334

>  <Formula> (409)
C16H16N8O

>  <MolWeight> (409)
336.35124

>  <Cat> (409)
S7891

>  <Name> (409)
CC-115

>  <Synonyms> (409)
N/A

>  <Target> (409)
DNA-PK

>  <Form> (409)
Free Base

>  <CAS> (409)
1228013-15-7

>  <URL> (409)
http://www.selleckchem.com/products/cc-115.html

$$$$
Apoptozole.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (410)
3340

>  <Formula> (410)
C33H25F6N3O3

>  <MolWeight> (410)
625.5603192

>  <Cat> (410)
S8365

>  <Name> (410)
Apoptozole

>  <Synonyms> (410)
Apoptosis Activator VII

>  <Target> (410)
HSP

>  <Form> (410)
Free Base

>  <CAS> (410)
1054543-47-3

>  <URL> (410)
http://www.selleckchem.com/products/apoptozole.html

$$$$
CeMMEC1.cdx
csChFnd80/05152013472D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (411)
3345

>  <Formula> (411)
C19H17ClN2O4

>  <MolWeight> (411)
372.80228

>  <Cat> (411)
S8328

>  <Name> (411)
CeMMEC1 HCl

>  <Synonyms> (411)
N/A

>  <Target> (411)
DNA/RNA Synthesis

>  <Form> (411)
hydrochloride

>  <CAS> (411)
440662-09-9(free base)

>  <URL> (411)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/05152013472D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1942    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7625    0.0000    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (412)
3346

>  <Formula> (412)
C21H20N2O3S

>  <MolWeight> (412)
380.4601

>  <Cat> (412)
S8448

>  <Name> (412)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (412)
N/A

>  <Target> (412)
ROCK

>  <Form> (412)
Free Base

>  <CAS> (412)
557782-81-7

>  <URL> (412)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/05152013472D

 34 39  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (413)
3350

>  <Formula> (413)
C27H24N4O2S

>  <MolWeight> (413)
468.57006

>  <Cat> (413)
S8270

>  <Name> (413)
SRT2183

>  <Synonyms> (413)
N/A

>  <Target> (413)
Sirtuin

>  <Form> (413)
Free Base

>  <CAS> (413)
1001908-89-9

>  <URL> (413)
http://www.selleckchem.com/products/srt2183.html

$$$$
KRIBB11.cdx
csChFnd80/05152013472D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
3368

>  <Formula> (414)
C13H12N6O2

>  <MolWeight> (414)
284.27338

>  <Cat> (414)
S8402

>  <Name> (414)
KRIBB11

>  <Synonyms> (414)
N/A

>  <Target> (414)
HSP (e.g. HSP90)

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Free Base

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342639-96-7

>  <URL> (414)
http://www.selleckchem.com/products/kribb11.html

$$$$
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BAY 1217389

>  <Synonyms> (415)
N/A

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Kinesin

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Free Base

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1554458-53-5

>  <URL> (415)
http://www.selleckchem.com/products/bay-1217389.html

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Thiomyristoyl

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TM

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Sirtuin

>  <Form> (416)
Free Base

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1429749-41-6

>  <URL> (416)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
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LDC4297 (LDC044297)

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CDK

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1453834-21-3

>  <URL> (417)
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>  <Mol_ID> (418)
3392

>  <Formula> (418)
C26H22N2O2

>  <MolWeight> (418)
394.46508

>  <Cat> (418)
S8460

>  <Name> (418)
Salermide

>  <Synonyms> (418)
N/A

>  <Target> (418)
Sirtuin

>  <Form> (418)
Free Base

>  <CAS> (418)
1105698-15-4

>  <URL> (418)
http://www.selleckchem.com/products/salermide.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (419)
3397

>  <Formula> (419)
C24H26ClN5O3

>  <MolWeight> (419)
467.94794

>  <Cat> (419)
S8464

>  <Name> (419)
Citarinostat (ACY-241)

>  <Synonyms> (419)
HDAC-IN-2

>  <Target> (419)
HDAC

>  <Form> (419)
Free Base

>  <CAS> (419)
1316215-12-9

>  <URL> (419)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (420)
3400

>  <Formula> (420)
C18H15N5O

>  <MolWeight> (420)
317.3446

>  <Cat> (420)
S8419

>  <Name> (420)
E7449

>  <Synonyms> (420)
N/A

>  <Target> (420)
PARP

>  <Form> (420)
Free Base

>  <CAS> (420)
1140964-99-3

>  <URL> (420)
http://www.selleckchem.com/products/e7449.html

$$$$
B02.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (421)
3406

>  <Formula> (421)
C22H17N3O

>  <MolWeight> (421)
339.38988

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B02

>  <Synonyms> (421)
N/A

>  <Target> (421)
DNA/RNA Synthesis

>  <Form> (421)
Free Base

>  <CAS> (421)
1290541-46-6

>  <URL> (421)
http://www.selleckchem.com/products/b02.html

$$$$
NMS-P118.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (422)
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>  <Formula> (422)
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>  <Cat> (422)
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>  <Name> (422)
NMS-P118

>  <Synonyms> (422)
N/A

>  <Target> (422)
PARP

>  <Form> (422)
Free Base

>  <CAS> (422)
1262417-51-5

>  <URL> (422)
http://www.selleckchem.com/products/nms-p118.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (423)
3414

>  <Formula> (423)
C24H27NO5S

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441.53988

>  <Cat> (423)
S8432

>  <Name> (423)
Troglitazone (CS-045)

>  <Synonyms> (423)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (423)
PPAR

>  <Form> (423)
Free Base

>  <CAS> (423)
97322-87-7

>  <URL> (423)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK180736A.cdx
csChFnd80/05152013472D

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3416

>  <Formula> (424)
C19H16FN5O2

>  <MolWeight> (424)
365.3610432

>  <Cat> (424)
S8489

>  <Name> (424)
GSK180736A

>  <Synonyms> (424)
N/A

>  <Target> (424)
ROCK

>  <Form> (424)
Free Base

>  <CAS> (424)
817194-38-0

>  <URL> (424)
http://www.selleckchem.com/products/gsk180736a.html

$$$$
SRT3025.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (425)
3418

>  <Formula> (425)
C31H32ClN5O2S2

>  <MolWeight> (425)
606.20108

>  <Cat> (425)
S8481

>  <Name> (425)
SRT3025 HCl

>  <Synonyms> (425)
N/A

>  <Target> (425)
Sirtuin activator

>  <Form> (425)
hydrochloride

>  <CAS> (425)
2070015-26-6

>  <URL> (425)
http://www.selleckchem.com/products/srt3025.html

$$$$
YU238259.cdx
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Free Base

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1943733-16-1

>  <URL> (426)
http://www.selleckchem.com/products/yu238259.html

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>  <Formula> (427)
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>  <Target> (427)
others

>  <Form> (427)
hydrochloride

>  <CAS> (427)
733030-01-8

>  <URL> (427)
http://www.selleckchem.com/products/tas-102.html

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LTURM34

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>  <Target> (428)
DNA-PK

>  <Form> (428)
free base

>  <CAS> (428)
1879887-96-3

>  <URL> (428)
http://www.selleckchem.com/products/lturm34.html

$$$$
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>  <Form> (429)
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1314891-22-9

>  <URL> (429)
http://www.selleckchem.com/products/tmp195.html

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>  <Mol_ID> (430)
3455

>  <Formula> (430)
C19H17NO5S

>  <MolWeight> (430)
371.40698

>  <Cat> (430)
S8589

>  <Name> (430)
SF2523

>  <Synonyms> (430)
N/A

>  <Target> (430)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (430)
free base

>  <CAS> (430)
1174428-47-7

>  <URL> (430)
http://www.selleckchem.com/products/sf2523.html

$$$$
LM-5005.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (431)
3460

>  <Formula> (431)
C25H31N5O4

>  <MolWeight> (431)
465.54474

>  <Cat> (431)
S8305

>  <Name> (431)
TRC051384

>  <Synonyms> (431)
N/A

>  <Target> (431)
HSP70

>  <Form> (431)
free base

>  <CAS> (431)
867164-40-7

>  <URL> (431)
http://www.selleckchem.com/products/trc051384.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (432)
3482

>  <Formula> (432)
C22H19FN4O2

>  <MolWeight> (432)
390.4102632

>  <Cat> (432)
S8567

>  <Name> (432)
Tucidinostat (Chidamide)

>  <Synonyms> (432)
HBI-8000, CS-055

>  <Target> (432)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (432)
free base

>  <CAS> (432)
743420-02-2

>  <URL> (432)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
3-TYP.cdx
csChFnd80/05152013472D

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M  END
>  <Mol_ID> (433)
3485

>  <Formula> (433)
C7H6N4

>  <MolWeight> (433)
146.14934

>  <Cat> (433)
S8628

>  <Name> (433)
3-TYP

>  <Synonyms> (433)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (433)
SIRT3,SIRT1,SIRT2

>  <Form> (433)
free base

>  <CAS> (433)
120241-79-4

>  <URL> (433)
http://www.selleckchem.com/products/3-typ.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/05152013472D

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>  <Mol_ID> (434)
3489

>  <Formula> (434)
C20H14ClN3O2

>  <MolWeight> (434)
363.79706

>  <Cat> (434)
S8632

>  <Name> (434)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (434)
N/A

>  <Target> (434)
Chk2

>  <Form> (434)
free base

>  <CAS> (434)
516480-79-8

>  <URL> (434)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3669 Carmustine.cdx
csChFnd80/05152013472D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   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
    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (435)
3508

>  <Formula> (435)
C5H9Cl2N3O2

>  <MolWeight> (435)
214.04986

>  <Cat> (435)
S3669

>  <Name> (435)
Carmustine

>  <Synonyms> (435)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
154-93-8

>  <URL> (435)
http://www.selleckchem.com/products/carmustine.html

$$$$
ACY-738.cdx
csChFnd80/05152013472D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (436)
3514

>  <Formula> (436)
C14H14N4O2

>  <MolWeight> (436)
270.28656

>  <Cat> (436)
S8648

>  <Name> (436)
ACY-738

>  <Synonyms> (436)
N/A

>  <Target> (436)
HDAC6

>  <Form> (436)
free base

>  <CAS> (436)
1375465-91-0

>  <URL> (436)
http://www.selleckchem.com/products/acy-738.html

$$$$
OSS_128167.cdx
csChFnd80/05152013472D

 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
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 N   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
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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
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  8 10  2  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
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (437)
3535

>  <Formula> (437)
C19H14N2O6

>  <MolWeight> (437)
366.32426

>  <Cat> (437)
S8627

>  <Name> (437)
OSS-128167

>  <Synonyms> (437)
SIRT6-IN-1

>  <Target> (437)
SIRT6,SIRT1,SIRT2

>  <Form> (437)
free base

>  <CAS> (437)
887686-02-4

>  <URL> (437)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/05152013472D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 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
 18 20  2  0  0  0  0
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 28 30  1  0  0  0  0
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 29 32  1  0  0  0  0
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 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (438)
3567

>  <Formula> (438)
C20H21CaN7O7

>  <MolWeight> (438)
511.50144

>  <Cat> (438)
S5136

>  <Name> (438)
Calcium folinate

>  <Synonyms> (438)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (438)
Others

>  <Form> (438)
calcium salt

>  <CAS> (438)
1492-18-8

>  <URL> (438)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/05152013472D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0799    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  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 21  1  0  0  0  0
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 13 23  2  0  0  0  0
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 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (439)
3581

>  <Formula> (439)
C22H20N2O4

>  <MolWeight> (439)
376.4052

>  <Cat> (439)
S5111

>  <Name> (439)
7-Ethylcamptothecin

>  <Synonyms> (439)
N/A

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
78287-27-1

>  <URL> (439)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/05152013472D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5943    5.6787    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
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (440)
3622

>  <Formula> (440)
C25H27N5O10

>  <MolWeight> (440)
557.50938

>  <Cat> (440)
S5059

>  <Name> (440)
Pixantrone Maleate

>  <Synonyms> (440)
BBR-2778

>  <Target> (440)
Topoisomerase

>  <Form> (440)
dimaleate

>  <CAS> (440)
144675-97-8

>  <URL> (440)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/05152013472D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    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  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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (441)
3640

>  <Formula> (441)
C15H17FN4O3R

>  <MolWeight> (441)
320.3188832

>  <Cat> (441)
S5209

>  <Name> (441)
Enoxacin Sesquihydrate

>  <Synonyms> (441)
Enoxacin hydrate

>  <Target> (441)
Anti-infection

>  <Form> (441)
sesquihydrate

>  <CAS> (441)
84294-96-2

>  <URL> (441)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
SNS-314.cdx
csChFnd80/05152013472D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    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  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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 13  2  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (442)
3675

>  <Formula> (442)
C18H15ClN6OS2

>  <MolWeight> (442)
430.9343

>  <Cat> (442)
S8699

>  <Name> (442)
SNS-314 Mesylate

>  <Synonyms> (442)
N/A

>  <Target> (442)
Aurora Kinase

>  <CAS> (442)
1057249-41-8

>  <URL> (442)
http://selleckchem.com/products/sns-314.html

$$$$
S5315  PRT4165.cdx
csChFnd80/05152013472D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    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  2  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  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (443)
3754

>  <Formula> (443)
C15H9NO2

>  <MolWeight> (443)
235.23746

>  <Cat> (443)
S5315

>  <Name> (443)
PRT4165

>  <Synonyms> (443)
N/A

>  <Target> (443)
E3 Ligase ,BMI-1

>  <Form> (443)
free base

>  <CAS> (443)
31083-55-3

>  <URL> (443)
http://selleckchem.com/products/prt4165.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/05152013472D

 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> (444)
3762

>  <Formula> (444)
C12H22ClN

>  <MolWeight> (444)
215.76278

>  <Cat> (444)
S5484

>  <Name> (444)
Rimantadine Hydrochloride

>  <Synonyms> (444)
N/A

>  <Target> (444)
DNA/RNA Synthesis

>  <Form> (444)
hydrochloride 

>  <CAS> (444)
1501-84-4

>  <URL> (444)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/05152013472D

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    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  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
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 10 13  1  0  0  0  0
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 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> (445)
3763

>  <Formula> (445)
C14H18N6O

>  <MolWeight> (445)
286.33232

>  <Cat> (445)
S5215

>  <Name> (445)
Abacavir

>  <Synonyms> (445)
N/A

>  <Target> (445)
Reverse Transcriptase

>  <Form> (445)
free base

>  <CAS> (445)
136470-78-5

>  <URL> (445)
http://selleckchem.com/products/abacavir.html

$$$$
S5316 NU2058.cdx
csChFnd80/05152013472D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1918    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
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 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  9  7  2  0  0  0  0
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 13 12  1  0  0  0  0
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 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
>  <Mol_ID> (446)
3773

>  <Formula> (446)
C12H17N5O

>  <MolWeight> (446)
247.29628

>  <Cat> (446)
S5316

>  <Name> (446)
NU2058

>  <Synonyms> (446)
O(6)-Cyclohexylmethylguanine

>  <Target> (446)
CDK

>  <Form> (446)
free base

>  <CAS> (446)
161058-83-9

>  <URL> (446)
http://selleckchem.com/products/nu2058.html

$$$$
AZD1390.cdx
csChFnd80/05152013472D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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 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
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 11  1  0  0  0  0
M  END
>  <Mol_ID> (447)
3777

>  <Formula> (447)
C27H32FN5O2

>  <MolWeight> (447)
477.5736832

>  <Cat> (447)
S8680

>  <Name> (447)
AZD1390

>  <Synonyms> (447)
N/A

>  <Target> (447)
ATM/ATR

>  <Form> (447)
free base

>  <CAS> (447)
2089288-03-7

>  <URL> (447)
http://selleckchem.com/products/azd1390.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/05152013472D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  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
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (448)
3791

>  <Formula> (448)
C9H14Cl2N6O2

>  <MolWeight> (448)
309.15246

>  <Cat> (448)
S5293

>  <Name> (448)
Nimustine Hydrochloride

>  <Synonyms> (448)
Nidran hydrochloride

>  <Target> (448)
DNA/RNA Synthesis

>  <Form> (448)
hydrochloride

>  <CAS> (448)
55661-38-6

>  <URL> (448)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/05152013472D

 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
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    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
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    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13 18  1  6  0  0  0
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M  END
>  <Mol_ID> (449)
3795

>  <Formula> (449)
C10H15N5O5

>  <MolWeight> (449)
285.2566

>  <Cat> (449)
S5297

>  <Name> (449)
Vidarabine monohydrate

>  <Synonyms> (449)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (449)
DNA/RNA Synthesis

>  <Form> (449)
hydrate 

>  <CAS> (449)
24356-66-9

>  <URL> (449)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/05152013472D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    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
  4  9  1  6  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  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (450)
3889

>  <Formula> (450)
C9H14N3O8P

>  <MolWeight> (450)
323.196521

>  <Cat> (450)
S5374

>  <Name> (450)
5'-Cytidylic acid

>  <Synonyms> (450)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (450)
DNA/RNA Synthesis

>  <Form> (450)
free base

>  <CAS> (450)
63-37-6 

>  <URL> (450)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/05152013472D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  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
  4  9  1  6  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  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  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
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (451)
3899

>  <Formula> (451)
C9H12N2Na3O15P3

>  <MolWeight> (451)
550.086573

>  <Cat> (451)
S5384

>  <Name> (451)
UTP, Trisodium Salt

>  <Synonyms> (451)
N/A

>  <Target> (451)
DNA/RNA Synthesis

>  <Form> (451)
Trisodium salt

>  <CAS> (451)
19817-92-6 

>  <URL> (451)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/05152013472D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    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
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    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
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (452)
3922

>  <Formula> (452)
C12H9ClO2S

>  <MolWeight> (452)
252.71666

>  <Cat> (452)
S5438

>  <Name> (452)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (452)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (452)
HDAC

>  <Form> (452)
free base

>  <CAS> (452)
1623-93-4

>  <URL> (452)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/05152013472D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    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
  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  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  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
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  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
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (453)
3935

>  <Formula> (453)
C29H36O15

>  <MolWeight> (453)
624.58714

>  <Cat> (453)
S5458

>  <Name> (453)
Verbascoside

>  <Synonyms> (453)
Acteoside, Kusaginin

>  <Target> (453)
Immunology & Inflammation related

>  <Form> (453)
free base

>  <CAS> (453)
61276-17-3

>  <URL> (453)
http://selleckchem.com/products/verbascoside.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/05152013472D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    9.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1820    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   10.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.8077    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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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
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 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (454)
3979

>  <Formula> (454)
C24H26N4O5S

>  <MolWeight> (454)
482.55204

>  <Cat> (454)
S5552

>  <Name> (454)
Amenamevir

>  <Synonyms> (454)
ASP2151

>  <Form> (454)
free base

>  <CAS> (454)
841301-32-4

>  <URL> (454)
http://selleckchem.com/products/amenamevir.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/05152013472D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (455)
4000

>  <Formula> (455)
C9H14ClN3O5

>  <MolWeight> (455)
279.67756

>  <Cat> (455)
S5582

>  <Name> (455)
Cytarabine hydrochloride

>  <Synonyms> (455)
N/A

>  <Target> (455)
DNA/RNA Synthesis

>  <Form> (455)
hydrochloride 

>  <CAS> (455)
69-74-9

>  <URL> (455)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5265 TBB.cdx
csChFnd80/05152013472D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
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  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (456)
4041

>  <Formula> (456)
C6HBr4N3

>  <MolWeight> (456)
434.70824

>  <Cat> (456)
S5265

>  <Name> (456)
TBB

>  <Synonyms> (456)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (456)
Casein Kinase

>  <CAS> (456)
17374-26-4

>  <URL> (456)
http://selleckchem.com/products/tbb.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/05152013472D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    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
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  5 10  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (457)
4129

>  <Formula> (457)
C8H6N2O

>  <MolWeight> (457)
146.14604

>  <Cat> (457)
S9360

>  <Name> (457)
4-Hydroxyquinazoline

>  <Form> (457)
free base

>  <CAS> (457)
491-36-1

$$$$

csChFnd80/05152013472D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (458)
4201

>  <Formula> (458)
C4H11Cl2N2O2P

>  <MolWeight> (458)
221.022101

>  <Cat> (458)
S5840

>  <Name> (458)
Palifosfamide

>  <Synonyms> (458)
ZIO-201, Isophosphamide mustard

>  <Target> (458)
DNA alkylator

>  <Form> (458)
Free Base

>  <CAS> (458)
31645-39-3

>  <URL> (458)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/05152013472D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (459)
4227

>  <Formula> (459)
C8H16N2O4

>  <MolWeight> (459)
204.22364

>  <Cat> (459)
S5905

>  <Name> (459)
Suberohydroxamic acid

>  <Synonyms> (459)
suberic bishydroxamic acid

>  <Target> (459)
HDAC

>  <Form> (459)
Free Base

>  <CAS> (459)
38937-66-5

>  <URL> (459)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/05152013472D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  0  0  0  0
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 12  3  2  0  0  0  0
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 10  5  2  0  0  0  0
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  8  7  1  0  0  0  0
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 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
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 22 18  1  0  0  0  0
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 25 21  1  0  0  0  0
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 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (460)
4233

>  <Formula> (460)
C21H16N2O2S

>  <MolWeight> (460)
360.42894

>  <Cat> (460)
S5913

>  <Name> (460)
Cambinol

>  <Synonyms> (460)
N/A

>  <Target> (460)
TNF-alpha

>  <Form> (460)
Free Base

>  <CAS> (460)
14513-15-6

>  <URL> (460)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/05152013472D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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>  <Formula> (461)
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>  <MolWeight> (461)
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>  <Cat> (461)
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N/A

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420831-40-9

>  <URL> (461)
http://www.selleckchem.com/products/ak-7.html

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csChFnd80/05152013472D

 30 34  0  0  0  0  0  0  0  0999 V2000
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4238

>  <Formula> (462)
C22H15FN4O2S

>  <MolWeight> (462)
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>  <Cat> (462)
S5918

>  <Name> (462)
CAY10602

>  <Synonyms> (462)
N/A

>  <Target> (462)
Sirtuin

>  <Form> (462)
Free Base

>  <CAS> (462)
374922-43-7

>  <URL> (462)
http://www.selleckchem.com/products/cay10602.html

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csChFnd80/05152013472D

 19 20  0  0  0  0  0  0  0  0999 V2000
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4250

>  <Formula> (463)
C13H15N3O2S

>  <MolWeight> (463)
277.3421

>  <Cat> (463)
S5933

>  <Name> (463)
K 858

>  <Synonyms> (463)
N/A

>  <Target> (463)
Kinesin

>  <Form> (463)
Free Base

>  <CAS> (463)
72926-24-0

>  <URL> (463)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/05152013472D

 31 34  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
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4261

>  <Formula> (464)
C24H28N4O3

>  <MolWeight> (464)
420.50412

>  <Cat> (464)
S8556

>  <Name> (464)
AZ31

>  <Synonyms> (464)
N/A

>  <Target> (464)
ATM/ATR

>  <Form> (464)
Free Base

>  <CAS> (464)
2088113-98-6

>  <URL> (464)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/05152013472D

 22 26  0  0  0  0  0  0  0  0999 V2000
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4263

>  <Formula> (465)
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>  <MolWeight> (465)
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>  <Cat> (465)
S8592

>  <Name> (465)
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>  <Synonyms> (465)
N/A

>  <Target> (465)
PARP

>  <Form> (465)
Free Base

>  <CAS> (465)
1446261-44-4

>  <URL> (465)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/05152013472D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (466)
4274

>  <Formula> (466)
C20H16N4O

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AZ32

>  <Synonyms> (466)
N/A

>  <Target> (466)
ATM/ATR

>  <Form> (466)
Free Base

>  <CAS> (466)
No CAS

>  <URL> (466)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/05152013472D

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>  <Mol_ID> (467)
4282

>  <Formula> (467)
C21H25F3N6O2

>  <MolWeight> (467)
450.4574096

>  <Cat> (467)
S8752

>  <Name> (467)
leniolisib(CDZ 173)

>  <Synonyms> (467)
N/A

>  <Target> (467)
PI3K

>  <Form> (467)
Free Base

>  <CAS> (467)
1354690-24-6

>  <URL> (467)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$
S9272 Koumine.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (468)
4490

>  <Formula> (468)
C20H22N2O

>  <MolWeight> (468)
306.40148

>  <Cat> (468)
S9272

>  <Name> (468)
Koumine

>  <Form> (468)
free base

>  <CAS> (468)
1358-76-5

$$$$
S9275 Isoguanosine.cdx
csChFnd80/05152013472D

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>  <Mol_ID> (469)
4492

>  <Formula> (469)
C10H13N5O5

>  <MolWeight> (469)
283.24072

>  <Cat> (469)
S9275

>  <Name> (469)
Isoguanosine

>  <Form> (469)
free base

>  <CAS> (469)
1818-71-9

$$$$
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csChFnd80/05152013472D

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 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 25 26  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (470)
4530

>  <Formula> (470)
C23H23N3O5

>  <MolWeight> (470)
421.44582

>  <Cat> (470)
S9321

>  <Name> (470)
Topotecan

>  <Form> (470)
free base

>  <CAS> (470)
123948-87-8

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/05152013472D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6443    7.0093    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
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  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
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (471)
4557

>  <Formula> (471)
C21H20ClN3O3S

>  <MolWeight> (471)
429.9198

>  <Cat> (471)
S5627

>  <Name> (471)
Amsacrine hydrochloride

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
54301-15-4

>  <URL> (471)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/05152013472D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2452    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6620    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8226    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  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  2  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
 11 16  1  0  0  0  0
 13 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
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (472)
4564

>  <Formula> (472)
C17H19F2N3O3

>  <MolWeight> (472)
351.3478664

>  <Cat> (472)
S5491

>  <Name> (472)
Lomefloxacin

>  <Target> (472)
Bacterial

>  <Form> (472)
free base

>  <CAS> (472)
98079-51-7

>  <URL> (472)
http://selleckchem.com/products/.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/05152013472D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9326    4.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6072    1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7264    6.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (473)
4565

>  <Formula> (473)
C9H12N2O5

>  <MolWeight> (473)
228.20198

>  <Cat> (473)
S5505

>  <Name> (473)
2'-deoxyuridine

>  <Target> (473)
kinase

>  <CAS> (473)
951-78-0

>  <URL> (473)
http://selleckchem.com/products/.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/05152013472D

 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
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   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
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  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
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 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> (474)
4636

>  <Formula> (474)
C30H48O4

>  <MolWeight> (474)
472.69972

>  <Cat> (474)
S9040

>  <Name> (474)
Maslinic acid

>  <Form> (474)
free base

>  <CAS> (474)
4373-41-5

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/05152013472D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    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  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (475)
4664

>  <Formula> (475)
C9H8O2

>  <MolWeight> (475)
148.15862

>  <Cat> (475)
S9379

>  <Name> (475)
Dihydrocoumarin

>  <Form> (475)
free base

>  <CAS> (475)
119-84-6

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05152013472D

 25 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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 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
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (476)
4709

>  <Formula> (476)
C20H21N3O2

>  <MolWeight> (476)
335.39964

>  <Cat> (476)
S8049

>  <Name> (476)
Tubastatin A

>  <Target> (476)
others

>  <CAS> (476)
1252003-15-8

>  <URL> (476)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/05152013472D

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113114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
114  4  1  0  0  0  0
  9117  1  0  0  0  0
117118  2  0  0  0  0
  2117  1  0  0  0  0
M  END
>  <Mol_ID> (477)
4725

>  <Formula> (477)
C72H85N19O18S5

>  <MolWeight> (477)
1664.8868

>  <Cat> (477)
S4354

>  <Name> (477)
Thiostrepton

>  <Synonyms> (477)
Alaninamide, Bryamycin, Thiactin

>  <Target> (477)
Others

>  <Form> (477)
Free Base

>  <CAS> (477)
1393-48-2

>  <URL> (477)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/05152013472D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    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    3.5000    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  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  2  0  0  0  0
  5  7  1  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  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  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
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (478)
4775

>  <Formula> (478)
C15H8N2O2

>  <MolWeight> (478)
248.23622

>  <Cat> (478)
S5686

>  <Name> (478)
Tryptanthrin

>  <Synonyms> (478)
N/A

>  <Target> (478)
Immunology & Inflamm

>  <Form> (478)
Free Base

>  <CAS> (478)
13220-57-0

>  <URL> (478)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/05152013472D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  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
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (479)
4856

>  <Formula> (479)
C11H15BrN2O

>  <MolWeight> (479)
271.1536

>  <Cat> (479)
S5810

>  <Name> (479)
UF010

>  <Synonyms> (479)
N/A

>  <Target> (479)
HDAC

>  <Form> (479)
Free Base

>  <CAS> (479)
537672-41-6 

>  <URL> (479)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/05152013472D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    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
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    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
  4  6  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
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  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 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (480)
4858

>  <Formula> (480)
C22H28ClNO5

>  <MolWeight> (480)
421.91442

>  <Cat> (480)
S5812

>  <Name> (480)
Choline Fenofibrate

>  <Synonyms> (480)
N/A

>  <Target> (480)
PPAR

>  <Form> (480)
Free Base

>  <CAS> (480)
856676-23-8

>  <URL> (480)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/05152013472D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.6977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.3975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    4.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2671    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0545    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    5.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3975    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 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 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 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 21  1  0  0  0  0
M  END
>  <Mol_ID> (481)
4862

>  <Formula> (481)
C19H18N2O5S2

>  <MolWeight> (481)
418.48662

>  <Cat> (481)
S5817

>  <Name> (481)
GSK0660

>  <Synonyms> (481)
N/A

>  <Target> (481)
PPAR

>  <Form> (481)
Free Base

>  <CAS> (481)
1014691-61-2

>  <URL> (481)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/05152013472D

 19 20  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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    1.2124    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  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
    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
    8.4870    2.8000    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
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    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
  9 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (482)
4879

>  <Formula> (482)
C15H16N2O2

>  <MolWeight> (482)
256.29974

>  <Cat> (482)
S8773

>  <Name> (482)
TH34

>  <Synonyms> (482)
N/A

>  <Target> (482)
HDAC

>  <Form> (482)
Free Base

>  <CAS> (482)
2196203-96-8

>  <URL> (482)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/05152013472D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3952    8.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    9.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (483)
4938

>  <Formula> (483)
C30H48O5

>  <MolWeight> (483)
488.69912

>  <Cat> (483)
S9514

>  <Name> (483)
Rotundic acid

>  <Synonyms> (483)
Rutundic acid

>  <Target> (483)
Others

>  <Form> (483)
Free Base

>  <CAS> (483)
20137-37-5

>  <URL> (483)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/05152013472D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9929    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3133    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8769    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7185    3.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9490    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175    3.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9875    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    5.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219    6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0277    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    7.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282    7.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1911    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795    4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    5.0155    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1964    5.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    3.3324    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4528    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    4.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1434    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.9992    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    1.9983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  1  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  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
 28 31  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (484)
5064

>  <Formula> (484)
C9H14N3Na2O14P3

>  <MolWeight> (484)
527.119983

>  <Cat> (484)
S6077

>  <Name> (484)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (484)
N/A

>  <Target> (484)
DNA/RNA Synthesis

>  <Form> (484)
disodium salt

>  <CAS> (484)
36051-68-0

>  <URL> (484)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/05152013472D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4185    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (485)
5096

>  <Formula> (485)
C5H6N2O3

>  <MolWeight> (485)
142.11274

>  <Cat> (485)
S6127

>  <Name> (485)
5-Hydroxymethyluracil

>  <Synonyms> (485)
N/A

>  <Target> (485)
Others

>  <Form> (485)
free base

>  <CAS> (485)
4433-40-3

>  <URL> (485)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/05152013472D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4190    0.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7346    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5096    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  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (486)
5146

>  <Formula> (486)
C6H10O2

>  <MolWeight> (486)
114.1424

>  <Cat> (486)
S6265

>  <Name> (486)
¦Ã-caprolactone

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <CAS> (486)
695-06-7

>  <URL> (486)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/05152013472D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    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  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
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (487)
5270

>  <Formula> (487)
C18H20FN3O4

>  <MolWeight> (487)
361.3675032

>  <Cat> (487)
S1463

>  <Name> (487)
Ofloxacin

>  <Synonyms> (487)
DL8280

>  <Target> (487)
Topoisomerase

>  <Form> (487)
Free Base

>  <CAS> (487)
82419-36-1

>  <URL> (487)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/05152013472D

 16 16  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 Cl  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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    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
  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
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (488)
5274

>  <Formula> (488)
C12H15ClO3

>  <MolWeight> (488)
242.6987

>  <Cat> (488)
S1820

>  <Name> (488)
Clofibrate

>  <Synonyms> (488)
N/A

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <CAS> (488)
637-07-0

>  <URL> (488)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/05152013472D

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (489)
5293

>  <Formula> (489)
C27H27N7O2S

>  <MolWeight> (489)
513.61398

>  <Cat> (489)
S2684

>  <Name> (489)
CX-5461

>  <Synonyms> (489)
N/A

>  <Target> (489)
DNA/RNA Synthesis

>  <Form> (489)
Free Base

>  <CAS> (489)
1138549-36-6

>  <URL> (489)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/05152013472D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 16  1  1  0  0  0  0
  2 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (490)
5365

>  <Formula> (490)
C18H12CrN3O6

>  <MolWeight> (490)
418.30048

>  <Cat> (490)
S6443

>  <Name> (490)
Chromium picolinate

>  <Synonyms> (490)
N/A

>  <Target> (490)
Others

>  <Form> (490)
Free Base

>  <CAS> (490)
14639-25-9

>  <URL> (490)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/05152013472D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (491)
5367

>  <Formula> (491)
C34H31CuN4Na3O6

>  <MolWeight> (491)
724.14845

>  <Cat> (491)
S6445

>  <Name> (491)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (491)
N/A

>  <Target> (491)
Others

>  <Form> (491)
sodium copper salt

>  <CAS> (491)
11006-34-1

>  <URL> (491)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/05152013472D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  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
M  END
>  <Mol_ID> (492)
5371

>  <Formula> (492)
C17H18F2N2O

>  <MolWeight> (492)
304.3344264

>  <Cat> (492)
S2132

>  <Name> (492)
SR4370

>  <Synonyms> (492)
N/A

>  <Target> (492)
HDAC

>  <Form> (492)
Free Base

>  <CAS> (492)
1816294-67-3

>  <URL> (492)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/05152013472D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    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
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    8.2166    4.9000    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  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (493)
5410

>  <Formula> (493)
C19H28Cl2N4O2

>  <MolWeight> (493)
415.35722

>  <Cat> (493)
S8769

>  <Name> (493)
Tinostamustine(EDO-S101)

>  <Synonyms> (493)
N/A

>  <Target> (493)
HDAC

>  <Form> (493)
Free Base

>  <CAS> (493)
1236199-60-2

>  <URL> (493)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/05152013472D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.8525    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  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  1  0  0  0  0
M  END
>  <Mol_ID> (494)
6684

>  <Formula> (494)
C19H14F3N3O3

>  <MolWeight> (494)
389.3279696

>  <Cat> (494)
S6498

>  <Name> (494)
T56-LIMKi

>  <Synonyms> (494)
N/A

>  <Target> (494)
Others

>  <Form> (494)
free base

>  <CAS> (494)
924473-59-6

>  <URL> (494)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/05152013472D

 21 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
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    3.6373    4.2000    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
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  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
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (495)
6692

>  <Formula> (495)
C16H15N3O2

>  <MolWeight> (495)
281.3092

>  <Cat> (495)
S6506

>  <Name> (495)
Compound 401

>  <Synonyms> (495)
N/A

>  <Target> (495)
DNA-PK

>  <Form> (495)
free base

>  <CAS> (495)
168425-64-7

>  <URL> (495)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/05152013472D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6585    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
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 13 16  1  0  0  0  0
  6 11  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (496)
6714

>  <Formula> (496)
C16H14N2O2S2

>  <MolWeight> (496)
330.42456

>  <Cat> (496)
S6536

>  <Name> (496)
TTP 22

>  <Synonyms> (496)
N/A

>  <Target> (496)
Casein Kinase

>  <Form> (496)
free base

>  <CAS> (496)
329907-28-0

>  <URL> (496)
http://www.selleck.cn/products/ttp-22.html

$$$$

csChFnd80/05152013472D

 29 31  0  0  0  0  0  0  0  0999 V2000
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HDAC

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1815580-06-3

>  <URL> (498)
http://www.selleck.cn/products/sklb-23bb.html

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>  <Synonyms> (499)
N/A

>  <Target> (499)
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Free Base

>  <CAS> (499)
212779-48-1

>  <URL> (499)
http://www.selleck.cn/products/ng-52.html

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>  <MolWeight> (500)
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S6623

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APY29

>  <Synonyms> (500)
N/A

>  <Target> (500)
IRE1

>  <Form> (500)
Free Base

>  <CAS> (500)
1216665-49-4

>  <URL> (500)
http://www.selleck.cn/products/apy29.html

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>  <Synonyms> (501)
N/A

>  <Target> (501)
Topoisomerase

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Hydrochloride

>  <CAS> (501)
213819-48-8

>  <URL> (501)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

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PARP

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Free Base

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309271-94-1

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>  <URL> (505)
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    2.3422    3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  2  0  0  0  0
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  5 11  1  0  0  0  0
  5 20  2  0  0  0  0
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  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 13 17  1  0  0  0  0
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 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
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 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> (506)
6859

>  <Formula> (506)
C22H23N5O2S

>  <MolWeight> (506)
421.51532

>  <Cat> (506)
S6747

>  <Name> (506)
SW-044248

>  <Synonyms> (506)
N/A

>  <Target> (506)
Topoisomerase

>  <Form> (506)
Free Base

>  <CAS> (506)
522650-83-5

>  <URL> (506)
http://www.selleck.cn/products/sw-044248.html

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csChFnd80/05152013472D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.8543    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0644    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4948    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2845    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9154    4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2142    3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8217    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    5.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    5.1307    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  6  0  0  0
 13 17  1  1  0  0  0
 12 18  1  1  0  0  0
 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (507)
6909

>  <Formula> (507)
C11H15ClN2O5

>  <MolWeight> (507)
290.7002

>  <Cat> (507)
S2935

>  <Name> (507)
Nicotinamide Riboside Chloride

>  <Synonyms> (507)
N/A

>  <Target> (507)
Others

>  <Form> (507)
Chloride

>  <CAS> (507)
23111-00-4

>  <URL> (507)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/05152013472D

 24 25  0  0  0  0  0  0  0  0999 V2000
   12.1326    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9202    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1326    3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7726    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  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
 12 17  2  0  0  0  0
 11 12  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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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (508)
6911

>  <Formula> (508)
C19H23N3O2

>  <MolWeight> (508)
325.40482

>  <Cat> (508)
S6548

>  <Name> (508)
NKL 22

>  <Synonyms> (508)
N/A

>  <Target> (508)
HDAC

>  <Form> (508)
Free Base

>  <CAS> (508)
537034-15-4

>  <URL> (508)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/05152013472D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.9400    2.2606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607    2.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5601    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7726    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1353    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9850    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4099    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6223    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8348    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0472    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2596    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (509)
6936

>  <Formula> (509)
C21H38N2OS

>  <MolWeight> (509)
366.60422

>  <Cat> (509)
S6687

>  <Name> (509)
SIS17

>  <Synonyms> (509)
N/A

>  <Target> (509)
HDAC

>  <Form> (509)
Free Base

>  <CAS> (509)
2374313-54-7

>  <URL> (509)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/05152013472D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7303    4.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7943    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9449    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (510)
6947

>  <Formula> (510)
C16H13N3

>  <MolWeight> (510)
247.29452

>  <Cat> (510)
S8909

>  <Name> (510)
UBCS039

>  <Synonyms> (510)
N/A

>  <Target> (510)
Sirtuin

>  <Form> (510)
Free Base

>  <CAS> (510)
358721-70-7

>  <URL> (510)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/05152013472D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6162    4.1712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8191    3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0000    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  1  0  0  0  0
  1  6  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
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (511)
6969

>  <Formula> (511)
C7H6N4O2

>  <MolWeight> (511)
178.14814

>  <Cat> (511)
S2426

>  <Name> (511)
Tirapazamine

>  <Synonyms> (511)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <CAS> (511)
27314-97-2

>  <URL> (511)
http://www.selleck.cn/products/tirapazamine.html

$$$$
