ABT-888(Veliparib).cdx
csChFnd80/01142113392D

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ABT-888 (Veliparib)

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PARP 

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Free Base

>  <CAS> (1)
912444-00-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (2)
8

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C19H25BN4O4

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384.2372

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S1013

>  <Name> (2)
Bortezomib (Velcade)

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MG-341, PS-341

>  <Target> (2)
Proteasome

>  <Form> (2)
Free Base

>  <CAS> (2)
179324-69-7

>  <URL> (2)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
untitled.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (3)
19

>  <Formula> (3)
C21H23N3O2

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Panobinostat (LBH589)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
HDAC 

>  <Form> (3)
Free Base

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

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

$$$$
AR-42.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (4)
25

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C18H20N2O3

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AR-42 (HDAC-42)

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HDAC 

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Free Base

>  <CAS> (4)
935881-37-1

>  <URL> (4)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

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>  <Synonyms> (5)
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>  <Target> (5)
DNA-PK, PI3K, mTOR

>  <Form> (5)
Free Base

>  <CAS> (5)
371935-74-9

>  <URL> (5)
http://www.selleckchem.com/products/PI-103.html

$$$$
vorinostat.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (6)
31

>  <Formula> (6)
C14H20N2O3

>  <MolWeight> (6)
264.3202

>  <Cat> (6)
S1047

>  <Name> (6)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (6)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (6)
HDAC

>  <Form> (6)
Free Base

>  <CAS> (6)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (7)
32

>  <Formula> (7)
C23H28N8OS

>  <MolWeight> (7)
464.58642

>  <Cat> (7)
S1048

>  <Name> (7)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
Aurora Kinase

>  <Form> (7)
Free Base

>  <CAS> (7)
639089-54-6

>  <URL> (7)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (8)
33

>  <Formula> (8)
C14H23Cl2N3O

>  <MolWeight> (8)
320.25792

>  <Cat> (8)
S1049

>  <Name> (8)
Y-27632 2HCl

>  <Synonyms> (8)
N/A

>  <Target> (8)
ROCK

>  <Form> (8)
Dihydrochloride

>  <CAS> (8)
129830-38-2

>  <URL> (8)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (9)
35

>  <Formula> (9)
C21H20N4O3

>  <MolWeight> (9)
376.4085

>  <Cat> (9)
S1053

>  <Name> (9)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (9)
SNDX-275

>  <Target> (9)
HDAC 

>  <Form> (9)
Free Base

>  <CAS> (9)
209783-80-2

>  <URL> (9)
http://www.selleckchem.com/products/MS-275.html

$$$$
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M  END
>  <Mol_ID> (10)
38

>  <Formula> (10)
C24H23FN4O3

>  <MolWeight> (10)
434.4628232

>  <Cat> (10)
S1060

>  <Name> (10)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (10)
KU-0059436 

>  <Target> (10)
PARP 

>  <Form> (10)
Free Base

>  <CAS> (10)
763113-22-0

>  <URL> (10)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
NVP-AUY922 .cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (11)
43

>  <Formula> (11)
C26H31N3O5

>  <MolWeight> (11)
465.54144

>  <Cat> (11)
S1069

>  <Name> (11)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (11)
VER-52296

>  <Target> (11)
HSP

>  <Form> (11)
Free Base

>  <CAS> (11)
747412-49-3

>  <URL> (11)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
untitled.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (12)
52

>  <Formula> (12)
C15H14N2O4S

>  <MolWeight> (12)
318.34766

>  <Cat> (12)
S1085

>  <Name> (12)
Belinostat (PXD101)

>  <Synonyms> (12)
N/A 

>  <Target> (12)
HDAC 

>  <Form> (12)
Free Base

>  <CAS> (12)
414864-00-9

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

$$$$
BSI-201.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (13)
53

>  <Formula> (13)
C7H5IN2O3

>  <MolWeight> (13)
292.03067

>  <Cat> (13)
S1087

>  <Name> (13)
Iniparib (BSI-201)

>  <Synonyms> (13)
SAR240550 

>  <Target> (13)
PARP 

>  <Form> (13)
Free Base

>  <CAS> (13)
160003-66-7

>  <URL> (13)
http://www.selleckchem.com/products/BSI-201.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (14)
55

>  <Formula> (14)
C21H23N3O5

>  <MolWeight> (14)
397.42442

>  <Cat> (14)
S1090

>  <Name> (14)
Abexinostat (PCI-24781)

>  <Synonyms> (14)
CRA-024781

>  <Target> (14)
HDAC 

>  <Form> (14)
Free Base

>  <CAS> (14)
783355-60-2

>  <URL> (14)
http://www.selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (15)
56

>  <Formula> (15)
C21H17NO3S2

>  <MolWeight> (15)
395.49458

>  <Cat> (15)
S1092

>  <Name> (15)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (15)
N/A

>  <Target> (15)
ATM 

>  <Form> (15)
Free Base

>  <CAS> (15)
587871-26-9

>  <URL> (15)
http://www.selleckchem.com/products/KU-55933.html

$$$$
LAQ824.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (16)
59

>  <Formula> (16)
C22H25N3O3

>  <MolWeight> (16)
379.4522

>  <Cat> (16)
S1095

>  <Name> (16)
LAQ824 (Dacinostat)

>  <Synonyms> (16)
NVP-LAQ824

>  <Target> (16)
HDAC 

>  <Form> (16)
Free Base

>  <CAS> (16)
404951-53-7

>  <URL> (16)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (17)
60

>  <Formula> (17)
C19H21FN3O5P

>  <MolWeight> (17)
421.3593042

>  <Cat> (17)
S1098

>  <Name> (17)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (17)
AG-014447 

>  <Target> (17)
PARP 

>  <Form> (17)
Phosphate

>  <CAS> (17)
459868-92-9

>  <URL> (17)
http://www.selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (18)
61

>  <Formula> (18)
C25H15ClF2N4O2

>  <MolWeight> (18)
476.8620064

>  <Cat> (18)
S1100

>  <Name> (18)
MLN8054

>  <Synonyms> (18)
N/A

>  <Target> (18)
Aurora Kinase

>  <Form> (18)
Free Base

>  <CAS> (18)
869363-13-3

>  <URL> (18)
http://www.selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (19)
66

>  <Formula> (19)
C19H17NO3

>  <MolWeight> (19)
307.34318

>  <Cat> (19)
S1105

>  <Name> (19)
LY294002

>  <Synonyms> (19)
N/A

>  <Target> (19)
PI3K 

>  <Form> (19)
Free Base

>  <CAS> (19)
154447-36-6

>  <URL> (19)
http://www.selleckchem.com/products/LY294002.html

$$$$
untitled.cdx
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Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

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Free Base

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827318-97-8

>  <URL> (20)
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PLK

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Free Base

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755038-02-9

>  <URL> (21)
http://www.selleckchem.com/products/BI-2536.html

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Mocetinostat (MGCD0103)

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N/A 

>  <Target> (22)
HDAC 

>  <Form> (22)
Free Base

>  <CAS> (22)
726169-73-9

>  <URL> (22)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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SRT1720 HCl

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N/A

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Sirtuin

>  <Form> (23)
Hydrochloride

>  <CAS> (23)
1001645-58-4

>  <URL> (23)
http://www.selleckchem.com/products/SRT1720.html

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PARP 

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Free Base

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3544-24-9

>  <URL> (24)
http://www.selleckchem.com/products/INO-1001.html

$$$$
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>  <Mol_ID> (25)
79

>  <Formula> (25)
C27H20ClFN4O4

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S1133

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MLN8237 (Alisertib)

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Alisertib

>  <Target> (25)
Aurora Kinase

>  <Form> (25)
Free Base

>  <CAS> (25)
1028486-01-2

>  <URL> (25)
http://www.selleckchem.com/products/MLN8237.html

$$$$
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N/A

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Bcr-Abl, JAK, Aurora Kinase

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896466-04-9

>  <URL> (26)
http://www.selleckchem.com/products/AT9283.html

$$$$
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>  <Cat> (27)
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>  <Target> (27)
CDK 

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Free Base

>  <CAS> (27)
345627-80-7

>  <URL> (27)
http://www.selleckchem.com/products/SNS-032.html

$$$$
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>  <Mol_ID> (28)
90

>  <Formula> (28)
C26H30FN7O3

>  <MolWeight> (28)
507.5599032

>  <Cat> (28)
S1147

>  <Name> (28)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (28)
AZD1152 

>  <Target> (28)
Aurora Kinase

>  <Form> (28)
Free Base

>  <CAS> (28)
722544-51-6

>  <URL> (28)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (29)
91

>  <Formula> (29)
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>  <MolWeight> (29)
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>  <Cat> (29)
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>  <Name> (29)
Docetaxel (Taxotere)

>  <Synonyms> (29)
N/A 

>  <Target> (29)
Microtubule Associated

>  <Form> (29)
Free Base

>  <CAS> (29)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/01142113392D

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Microtubule Associated

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33069-62-4

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

$$$$
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Capecitabine (Xeloda)

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DNA/RNA Synthesis

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Free Base

>  <CAS> (31)
154361-50-9

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

$$$$
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ABT-751 (E7010)

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N/A

>  <Target> (32)
Microtubule Associated

>  <Form> (32)
Free Base

>  <CAS> (32)
141430-65-1

>  <URL> (32)
http://www.selleckchem.com/products/ABT-751.html

$$$$
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csChFnd80/01142113392D

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104

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CNF2024

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HSP

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848695-25-0

>  <URL> (33)
http://www.selleckchem.com/products/BIIB021.html

$$$$
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csChFnd80/01142113392D

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>  <Mol_ID> (34)
109

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Wnt/beta-catenin

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284028-89-3

>  <URL> (34)
http://www.selleckchem.com/products/XAV-939.html

$$$$
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>  <Mol_ID> (35)
110

>  <Formula> (35)
C21H25N7

>  <MolWeight> (35)
375.4701

>  <Cat> (35)
S1181

>  <Name> (35)
ENMD-2076

>  <Synonyms> (35)
N/A 

>  <Target> (35)
Flt, Aurora Kinase, VEGFR

>  <Form> (35)
Tartaric Acid 

>  <CAS> (35)
934353-76-1

>  <URL> (35)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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csChFnd80/01142113392D

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M  END
>  <Mol_ID> (36)
114

>  <Formula> (36)
C21H17NO3

>  <MolWeight> (36)
331.36458

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S1186

>  <Name> (36)
BIBR1532

>  <Synonyms> (36)
N/A

>  <Target> (36)
Telomerase

>  <Form> (36)
Free Base

>  <CAS> (36)
321674-73-1

>  <URL> (36)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (37)
119

>  <Formula> (37)
C21H22N4O6S

>  <MolWeight> (37)
458.48758

>  <Cat> (37)
S1192

>  <Name> (37)
Raltitrexed (Tomudex)

>  <Synonyms> (37)
N/A 

>  <Target> (37)
DNA/RNA Synthesis

>  <Form> (37)
Free Base

>  <CAS> (37)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (38)
120

>  <Formula> (38)
C24H26N4O4

>  <MolWeight> (38)
434.48764

>  <Cat> (38)
S1194

>  <Name> (38)
CUDC-101

>  <Synonyms> (38)
N/A

>  <Target> (38)
HDAC, EGFR, HER2

>  <Form> (38)
Free Base

>  <CAS> (38)
1012054-59-9

>  <URL> (38)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (39)
122

>  <Formula> (39)
C10H12ClN5O3

>  <MolWeight> (39)
285.68698

>  <Cat> (39)
S1199

>  <Name> (39)
Cladribine

>  <Synonyms> (39)
Leustatin

>  <Target> (39)
DNA/RNA Synthesis

>  <Form> (39)
Free Base

>  <CAS> (39)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (40)
123

>  <Formula> (40)
C8H12N4O4

>  <MolWeight> (40)
228.20528

>  <Cat> (40)
S1200

>  <Name> (40)
Decitabine

>  <Synonyms> (40)
Dacogen

>  <Target> (40)
DNA/RNA Synthesis

>  <Form> (40)
Free Base

>  <CAS> (40)
2353-33-5

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/01142113392D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (41)
126

>  <Formula> (41)
C27H30ClNO11

>  <MolWeight> (41)
579.9802

>  <Cat> (41)
S1208

>  <Name> (41)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (41)
N/A 

>  <Target> (41)
Topoisomerase

>  <Form> (41)
Hydrochloride

>  <CAS> (41)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/01142113392D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (42)
127

>  <Formula> (42)
C4H3FN2O2

>  <MolWeight> (42)
130.0772232

>  <Cat> (42)
S1209

>  <Name> (42)
Adrucil (Fluorouracil)

>  <Synonyms> (42)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (42)
DNA/RNA Synthesis

>  <Form> (42)
Free Base

>  <CAS> (42)
51-21-8

>  <URL> (42)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/01142113392D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
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 18 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (43)
128

>  <Formula> (43)
C20H22N8O5

>  <MolWeight> (43)
454.43928

>  <Cat> (43)
S1210

>  <Name> (43)
Abitrexate (Methotrexate)

>  <Synonyms> (43)
Methotrexate, Rheumatrex, Trexall

>  <Target> (43)
DHFR

>  <Form> (43)
Free Base

>  <CAS> (43)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/01142113392D

 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
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    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 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
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  1  2  2  0  0  0  0
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  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> (44)
129

>  <Formula> (44)
C16H22Cl3N3O2

>  <MolWeight> (44)
394.72378

>  <Cat> (44)
S1212

>  <Name> (44)
Bendamustine HCL 

>  <Synonyms> (44)
Ribomustin, Treanda, SDX-105

>  <Target> (44)
DNA/RNA Synthesis

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/01142113392D

 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
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    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
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    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  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
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 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> (45)
130

>  <Formula> (45)
C11H15N5O5

>  <MolWeight> (45)
297.2673

>  <Cat> (45)
S1213

>  <Name> (45)
Nelarabine (Arranon)

>  <Synonyms> (45)
Arranon

>  <Target> (45)
DNA/RNA Synthesis 

>  <Form> (45)
Free Base

>  <CAS> (45)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/01142113392D

 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
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    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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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> (46)
131

>  <Formula> (46)
C10H11ClFN5O3

>  <MolWeight> (46)
303.6774432

>  <Cat> (46)
S1218

>  <Name> (46)
Clofarabine

>  <Synonyms> (46)
Clolar, Evoltra

>  <Target> (46)
DNA/RNA Synthesis

>  <Form> (46)
Free Base

>  <CAS> (46)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/01142113392D

 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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    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (47)
133

>  <Formula> (47)
C11H17ClN4O4

>  <MolWeight> (47)
304.73008

>  <Cat> (47)
S1222

>  <Name> (47)
Dexrazoxane Hydrochloride

>  <Synonyms> (47)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (47)
Others

>  <Form> (47)
Hydrochloride

>  <CAS> (47)
149003-01-0

>  <URL> (47)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/01142113392D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (48)
134

>  <Formula> (48)
C27H30ClNO11

>  <MolWeight> (48)
579.9802

>  <Cat> (48)
S1223

>  <Name> (48)
Epirubicin Hydrochloride

>  <Synonyms> (48)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (48)
Topoisomerase 

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/01142113392D

 47 53  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    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
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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
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 10  5  1  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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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 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> (49)
135

>  <Formula> (49)
C29H32O13

>  <MolWeight> (49)
588.55658

>  <Cat> (49)
S1225

>  <Name> (49)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (49)
Vepesid 

>  <Target> (49)
Topoisomerase

>  <Form> (49)
Free Base

>  <CAS> (49)
33419-42-0

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/01142113392D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    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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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (50)
138

>  <Formula> (50)
C10H13FN5O7P

>  <MolWeight> (50)
365.2116842

>  <Cat> (50)
S1229

>  <Name> (50)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (50)
N/A 

>  <Target> (50)
DNA/RNA Synthesis

>  <Form> (50)
Phosphate

>  <CAS> (50)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/01142113392D

 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
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    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (51)
139

>  <Formula> (51)
C23H24ClN3O5

>  <MolWeight> (51)
457.90676

>  <Cat> (51)
S1231

>  <Name> (51)
Topotecan HCl

>  <Synonyms> (51)
Hycamtin, NSC 609699

>  <Target> (51)
Topoisomerase 

>  <Form> (51)
Hydrochloride

>  <CAS> (51)
119413-54-6

>  <URL> (51)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/01142113392D

 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> (52)
142

>  <Formula> (52)
C6H6N6O2

>  <MolWeight> (52)
194.15084

>  <Cat> (52)
S1237

>  <Name> (52)
Temozolomide

>  <Synonyms> (52)
Methazolastone, Temodar, Temodal

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
Free Base

>  <CAS> (52)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/01142113392D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4641    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (53)
144

>  <Formula> (53)
C23H21N5O3S

>  <MolWeight> (53)
447.50954

>  <Cat> (53)
S1244

>  <Name> (53)
Amuvatinib (MP-470)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (53)
Free Base

>  <CAS> (53)
850879-09-3

>  <URL> (53)
http://www.selleckchem.com/products/MP-470.html

$$$$
Altretamine.cdx
csChFnd80/01142113392D

 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
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    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> (54)
161

>  <Formula> (54)
C9H18N6

>  <MolWeight> (54)
210.27942

>  <Cat> (54)
S1278

>  <Name> (54)
Altretamine (Hexalen)

>  <Synonyms> (54)
Hexalen

>  <Target> (54)
DNA alkylator

>  <Form> (54)
Free Base

>  <CAS> (54)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/01142113392D

 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
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   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  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> (55)
168

>  <Formula> (55)
C11H16FN3O3

>  <MolWeight> (55)
257.2614432

>  <Cat> (55)
S1289

>  <Name> (55)
Carmofur

>  <Synonyms> (55)
HCFU

>  <Target> (55)
Antimetabolites

>  <Form> (55)
Free Base

>  <CAS> (55)
61422-45-5

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

$$$$
Hydroxyurea.cdx
csChFnd80/01142113392D

  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> (56)
185

>  <Formula> (56)
CH4N2O2

>  <MolWeight> (56)
76.05466

>  <Cat> (56)
S1896

>  <Name> (56)
Hydroxyurea (Cytodrox)

>  <Synonyms> (56)
Hydrea, Biosupressin

>  <Target> (56)
DNA/RNA Synthesis

>  <Form> (56)
Free Base

>  <CAS> (56)
127-07-1

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

$$$$
Nicotinamide.cdx
csChFnd80/01142113392D

  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> (57)
188

>  <Formula> (57)
C6H6N2O

>  <MolWeight> (57)
122.12464

>  <Cat> (57)
S1899

>  <Name> (57)
Nicotinamide (Vitamin B3)

>  <Synonyms> (57)
Niacinamide

>  <Target> (57)
Sirtuin

>  <Form> (57)
Free Base

>  <CAS> (57)
98-92-0

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/01142113392D

 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> (58)
191

>  <Formula> (58)
C6H9N3O3

>  <MolWeight> (58)
171.15396

>  <Cat> (58)
S1907

>  <Name> (58)
Metronidazole (Flagyl)

>  <Synonyms> (58)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (58)
DNA/RNA Synthesis

>  <Form> (58)
Free Base

>  <CAS> (58)
443-48-1

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

$$$$

csChFnd80/01142113392D

 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
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    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (59)
196

>  <Formula> (59)
C25H30ClN3

>  <MolWeight> (59)
407.9788

>  <Cat> (59)
S1917

>  <Name> (59)
Crystal violet 

>  <Synonyms> (59)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (59)
Others

>  <Form> (59)
quaternary-N chloride salt

>  <CAS> (59)
548-62-9

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

$$$$
Floxuridine.cdx
csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    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
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (60)
205

>  <Formula> (60)
C9H11FN2O5

>  <MolWeight> (60)
246.1924432

>  <Cat> (60)
S1299

>  <Name> (60)
Floxuridine

>  <Synonyms> (60)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (60)
DNA/RNA Synthesis

>  <Form> (60)
Free Base

>  <CAS> (60)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/01142113392D

 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
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6938    1.4568    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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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (61)
206

>  <Formula> (61)
C8H9FN2O3

>  <MolWeight> (61)
200.1670632

>  <Cat> (61)
S1300

>  <Name> (61)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (61)
N/A

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

>  <CAS> (61)
17902-23-7

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

$$$$
Ifosfamide.cdx
csChFnd80/01142113392D

 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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   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
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (62)
208

>  <Formula> (62)
C7H15Cl2N2O2P

>  <MolWeight> (62)
261.085961

>  <Cat> (62)
S1302

>  <Name> (62)
Ifosfamide

>  <Synonyms> (62)
Mitoxana, Ifex

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
Free Base

>  <CAS> (62)
3778-73-2

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

$$$$
Mercaptopurine.cdx
csChFnd80/01142113392D

 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
    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
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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
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (63)
210

>  <Formula> (63)
C5H4N4S

>  <MolWeight> (63)
152.17706

>  <Cat> (63)
S1305

>  <Name> (63)
Mercaptopurine (6-MP)

>  <Synonyms> (63)
N/A

>  <Target> (63)
DNA/RNA Synthesis 

>  <Form> (63)
Free Base

>  <CAS> (63)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/01142113392D

 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
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  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> (64)
211

>  <Formula> (64)
C8H15N3O7

>  <MolWeight> (64)
265.2206

>  <Cat> (64)
S1312

>  <Name> (64)
Streptozotocin (STZ)

>  <Synonyms> (64)
NSC-85998

>  <Target> (64)
DNA alkylator

>  <Form> (64)
Free Base

>  <CAS> (64)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/01142113392D

 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
    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  0  0  0  0  0  0  0  0  0  0
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    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (65)
214

>  <Formula> (65)
C15H20O2

>  <MolWeight> (65)
232.3181

>  <Cat> (65)
S1319

>  <Name> (65)
Costunolide

>  <Synonyms> (65)
N/A

>  <Target> (65)
Telomerase

>  <Form> (65)
Free Base

>  <CAS> (65)
553-21-9

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

$$$$
Flupirtine maleate.cdx
csChFnd80/01142113392D

 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
    2.4291    0.0000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (66)
222

>  <Formula> (66)
C19H21FN4O6

>  <MolWeight> (66)
420.3916432

>  <Cat> (66)
S1334

>  <Name> (66)
Flupirtine maleate

>  <Synonyms> (66)
Katadolon

>  <Target> (66)
Antimetabolites

>  <Form> (66)
Maleate

>  <CAS> (66)
75507-68-5

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

$$$$
Gatifloxacin.cdx
csChFnd80/01142113392D

 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
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    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (67)
223

>  <Formula> (67)
C19H22FN3O4

>  <MolWeight> (67)
375.3940832

>  <Cat> (67)
S1340

>  <Name> (67)
Gatifloxacin

>  <Synonyms> (67)
AM-1155, CG5501, BMS-206584

>  <Target> (67)
Topoisomerase

>  <Form> (67)
Free Base

>  <CAS> (67)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (68)
224

>  <Formula> (68)
C15H10O5

>  <MolWeight> (68)
270.2369

>  <Cat> (68)
S1342

>  <Name> (68)
Genistein

>  <Synonyms> (68)
N/A

>  <Target> (68)
Topoisomerase
EGFR

>  <Form> (68)
Free Base

>  <CAS> (68)
446-72-0

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

$$$$
EpothiloneB.cdx
csChFnd80/01142113392D

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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
234

>  <Formula> (69)
C27H41NO6S

>  <MolWeight> (69)
507.68254

>  <Cat> (69)
S1364

>  <Name> (69)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
Microtubule Associated

>  <Form> (69)
Free Base

>  <CAS> (69)
152044-54-7

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

$$$$
Amonafide.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (70)
237

>  <Formula> (70)
C16H17N3O2

>  <MolWeight> (70)
283.32508

>  <Cat> (70)
S1367

>  <Name> (70)
Amonafide

>  <Synonyms> (70)
AS1413, Xanafide, Quinamed

>  <Target> (70)
Topoisomerase

>  <Form> (70)
Free Base

>  <CAS> (70)
69408-81-7

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

$$$$
resveratrol.cdx
csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (71)
251

>  <Formula> (71)
C14H12O3

>  <MolWeight> (71)
228.24328

>  <Cat> (71)
S1396

>  <Name> (71)
Resveratrol

>  <Synonyms> (71)
N/A

>  <Target> (71)
Sirtuin

>  <Form> (71)
Free Base

>  <CAS> (71)
501-36-0

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

$$$$
Droxinostat.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (72)
264

>  <Formula> (72)
C11H14ClNO3

>  <MolWeight> (72)
243.68676

>  <Cat> (72)
S1422

>  <Name> (72)
Droxinostat

>  <Synonyms> (72)
N/A

>  <Target> (72)
HDAC 

>  <Form> (72)
Free Base

>  <CAS> (72)
99873-43-5

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

$$$$
Thiazovivin.cdx
csChFnd80/01142113392D

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Thiazovivin

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N/A

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ROCK

>  <Form> (73)
Free Base

>  <CAS> (73)
1226056-71-8

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/01142113392D

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C21H25ClFN3O4

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Moxifloxacin hydrochloride

>  <Synonyms> (74)
Avelox, Avalox

>  <Target> (74)
Topoisomerase

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
186826-86-8

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

$$$$
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>  <Target> (75)
ROCK 

>  <Form> (75)
Free Base

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864082-47-3

>  <URL> (75)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
MC-1568.cdx
csChFnd80/01142113392D

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852475-26-4

>  <URL> (76)
http://www.selleckchem.com/products/MC1568.html

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>  <Mol_ID> (77)
305

>  <Formula> (77)
C19H31N5O2

>  <MolWeight> (77)
361.48174

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>  <Name> (77)
PHA-793887

>  <Synonyms> (77)
N/A

>  <Target> (77)
CDK

>  <Form> (77)
Free Base

>  <CAS> (77)
718630-59-2

>  <URL> (77)
http://www.selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/01142113392D

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>  <Mol_ID> (78)
307

>  <Formula> (78)
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>  <MolWeight> (78)
389.87754

>  <Cat> (78)
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PIK-93

>  <Synonyms> (78)
N/A

>  <Target> (78)
PI3K, VEGFR

>  <Form> (78)
Free Base

>  <CAS> (78)
593960-11-3

>  <URL> (78)
http://www.selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (79)
309

>  <Formula> (79)
C10H12FN5O4

>  <MolWeight> (79)
285.2317832

>  <Cat> (79)
S1491

>  <Name> (79)
Fludarabine (Fludara)

>  <Synonyms> (79)
F-ara-A, NSC 118218 

>  <Target> (79)
STAT, DNA/RNA Synthesis

>  <Form> (79)
Free Base

>  <CAS> (79)
21679-14-1

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

$$$$
SB 939.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (80)
316

>  <Formula> (80)
C20H30N4O2

>  <MolWeight> (80)
358.4778

>  <Cat> (80)
S1515

>  <Name> (80)
SB939 (Pracinostat)

>  <Synonyms> (80)
N/A 

>  <Target> (80)
HDAC

>  <Form> (80)
Free Base

>  <CAS> (80)
929016-96-6

>  <URL> (80)
http://www.selleckchem.com/products/SB939.html

$$$$
XL-765.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (81)
318

>  <Formula> (81)
C31H29N5O6S

>  <MolWeight> (81)
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>  <Cat> (81)
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>  <Name> (81)
XL765

>  <Synonyms> (81)
N/A 

>  <Target> (81)
PI3K, mTOR

>  <Form> (81)
Free Base

>  <CAS> (81)
1349796-36-6

>  <URL> (81)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
MK-1775.cdx
csChFnd80/01142113392D

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934162-61-5

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http://www.selleckchem.com/products/A-966492.html

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>  <URL> (85)
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ATM 

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Free Base

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925701-49-1

>  <URL> (88)
http://www.selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
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AT-877 

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ROCK

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Hydrochloride

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105628-07-7

>  <URL> (89)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Adenosine.cdx
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S1647

>  <Name> (90)
Adenosine (Adenocard)

>  <Synonyms> (90)
Adenocard

>  <Target> (90)
Others

>  <Form> (90)
Free Base

>  <CAS> (90)
58-61-7

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/01142113392D

 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> (91)
396

>  <Formula> (91)
C20H28O2

>  <MolWeight> (91)
300.43512

>  <Cat> (91)
S1653

>  <Name> (91)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (91)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (91)
Retinoid Receptor

>  <Form> (91)
Free Base

>  <CAS> (91)
302-79-4

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

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/01142113392D

  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> (92)
402

>  <Formula> (92)
C4H4FN3O

>  <MolWeight> (92)
129.0924632

>  <Cat> (92)
S1666

>  <Name> (92)
Flucytosine (Ancobon)

>  <Synonyms> (92)
5-fluorocytosine, Ancotil

>  <Target> (92)
Antifection

>  <Form> (92)
Free Base

>  <CAS> (92)
2022-85-7

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/01142113392D

 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> (93)
416

>  <Formula> (93)
C6H14O6S2

>  <MolWeight> (93)
246.30176

>  <Cat> (93)
S1692

>  <Name> (93)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (93)
Myleran, Busulfex

>  <Target> (93)
NULL

>  <Form> (93)
Free Base

>  <CAS> (93)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/01142113392D

 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> (94)
417

>  <Formula> (94)
C9H11F2N3O4

>  <MolWeight> (94)
263.1981464

>  <Cat> (94)
S1714

>  <Name> (94)
Gemcitabine (Gemzar)

>  <Synonyms> (94)
Gemzar

>  <Target> (94)
Autophagy,DNA/RNA Synthesis

>  <Form> (94)
Free Base

>  <CAS> (94)
95058-81-4 

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

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/01142113392D

 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> (95)
421

>  <Formula> (95)
C10H12N4O3

>  <MolWeight> (95)
236.22728

>  <Cat> (95)
S1702

>  <Name> (95)
Didanosine (Videx)

>  <Synonyms> (95)
Videx EC 

>  <Target> (95)
NULL

>  <Form> (95)
Free Base

>  <CAS> (95)
69655-05-6

>  <URL> (95)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/01142113392D

 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> (96)
422

>  <Formula> (96)
C16H31NaO4

>  <MolWeight> (96)
310.40471

>  <Cat> (96)
S1703

>  <Name> (96)
Divalproex sodium

>  <Synonyms> (96)
Depakote, Epival

>  <Target> (96)
HDAC

>  <Form> (96)
Sodium Salt

>  <CAS> (96)
76584-70-8

>  <URL> (96)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/01142113392D

 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> (97)
432

>  <Formula> (97)
C9H13N3O3

>  <MolWeight> (97)
211.21782

>  <Cat> (97)
S1719

>  <Name> (97)
Zalcitabine

>  <Synonyms> (97)
Hivid, Dideoxycytidine 

>  <Target> (97)
Reverse Transcriptase

>  <Form> (97)
Free Base

>  <CAS> (97)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/01142113392D

 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> (98)
433

>  <Formula> (98)
C9H7N7O2S

>  <MolWeight> (98)
277.26258

>  <Cat> (98)
S1721

>  <Name> (98)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (98)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (98)
Rho

>  <Form> (98)
Free Base

>  <CAS> (98)
446-86-6

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/01142113392D

 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> (99)
436

>  <Formula> (99)
C15H22O3

>  <MolWeight> (99)
250.33338

>  <Cat> (99)
S1729

>  <Name> (99)
Gemfibrozil (Lopid)

>  <Synonyms> (99)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (99)
PPAR

>  <Form> (99)
Free Base

>  <CAS> (99)
25812-30-0

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/01142113392D

 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> (100)
445

>  <Formula> (100)
C15H14N4O

>  <MolWeight> (100)
266.29786

>  <Cat> (100)
S1742

>  <Name> (100)
Nevirapine (Viramune)

>  <Synonyms> (100)
Viramune, BI-RG 587

>  <Target> (100)
Reverse Transcriptase

>  <Form> (100)
Free Base

>  <CAS> (100)
129618-40-2

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

$$$$
Thiotepa.cdx
csChFnd80/01142113392D

 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> (101)
456

>  <Formula> (101)
C6H12N3PS

>  <MolWeight> (101)
189.218341

>  <Cat> (101)
S1775

>  <Name> (101)
Thiotepa (Thioplex)

>  <Synonyms> (101)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (101)
Others

>  <Form> (101)
Free Base

>  <CAS> (101)
52-24-4

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/01142113392D

 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> (102)
458

>  <Formula> (102)
C10H11F3N2O5

>  <MolWeight> (102)
296.1999496

>  <Cat> (102)
S1778

>  <Name> (102)
Trifluridine (Viroptic)

>  <Synonyms> (102)
Viroptic, Trifluorothymidine

>  <Target> (102)
NULL

>  <Form> (102)
Free Base

>  <CAS> (102)
70-00-8

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/01142113392D

 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> (103)
459

>  <Formula> (103)
C8H12N4O5

>  <MolWeight> (103)
244.20468

>  <Cat> (103)
S1782

>  <Name> (103)
Azacitidine (Vidaza)

>  <Synonyms> (103)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

>  <CAS> (103)
320-67-2

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/01142113392D

 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> (104)
460

>  <Formula> (104)
C10H13N5O4

>  <MolWeight> (104)
267.24132

>  <Cat> (104)
S1784

>  <Name> (104)
Vidarabine (Vira-A)

>  <Synonyms> (104)
Vira-A

>  <Target> (104)
5-alpha Reductase 

>  <Form> (104)
Free Base

>  <CAS> (104)
5536-17-4

>  <URL> (104)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/01142113392D

 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
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   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
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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
 41 42  1  0  0  0  0
 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> (105)
461

>  <Formula> (105)
C32H32O13S

>  <MolWeight> (105)
656.65368

>  <Cat> (105)
S1787

>  <Name> (105)
Teniposide (Vumon)

>  <Synonyms> (105)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (105)
Topoisomerase

>  <Form> (105)
Free Base

>  <CAS> (105)
29767-20-2

>  <URL> (105)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/01142113392D

 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
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    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
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  7 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  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
 33 42  1  0  0  0  0
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 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 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
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (106)
462

>  <Formula> (106)
C43H51N3O11

>  <MolWeight> (106)
785.87854

>  <Cat> (106)
S1790

>  <Name> (106)
Rifaximin (Xifaxan)

>  <Synonyms> (106)
Rifacol, Fatroximin

>  <Target> (106)
DNA/RNA Synthesis

>  <Form> (106)
Free Base

>  <CAS> (106)
80621-81-4

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/01142113392D

 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
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    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (107)
465

>  <Formula> (107)
C20H21ClO4

>  <MolWeight> (107)
360.83134

>  <Cat> (107)
S1794

>  <Name> (107)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (107)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (107)
NULL

>  <Form> (107)
Free Base

>  <CAS> (107)
49562-28-9

>  <URL> (107)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
Acyclovir.cdx
csChFnd80/01142113392D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (108)
469

>  <Formula> (108)
C8H11N5O3

>  <MolWeight> (108)
225.20464

>  <Cat> (108)
S1807

>  <Name> (108)
Acyclovir (Aciclovir)

>  <Synonyms> (108)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (108)
Antifection

>  <Form> (108)
Free Base

>  <CAS> (108)
59277-89-3 

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

$$$$
CEENU (lomustine).cdx
csChFnd80/01142113392D

 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
    3.6458    2.8073    0.0000 N   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 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (109)
476

>  <Formula> (109)
C9H16ClN3O2

>  <MolWeight> (109)
233.69524

>  <Cat> (109)
S1840

>  <Name> (109)
Lomustine (CeeNU)

>  <Synonyms> (109)
CCNU 

>  <Target> (109)
DNA/RNA Synthesis

>  <Form> (109)
Free Base

>  <CAS> (109)
13010-47-4

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

$$$$
Daidzein.cdx
csChFnd80/01142113392D

 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
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (110)
480

>  <Formula> (110)
C15H10O4

>  <MolWeight> (110)
254.2375

>  <Cat> (110)
S1849

>  <Name> (110)
Daidzein

>  <Synonyms> (110)
N/A

>  <Target> (110)
Others

>  <Form> (110)
Free Base

>  <CAS> (110)
486-66-8 

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

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/01142113392D

 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
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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> (111)
483

>  <Formula> (111)
C18H20FN3O4

>  <MolWeight> (111)
361.3675032

>  <Cat> (111)
S1940

>  <Name> (111)
Levofloxacin (Levaquin)

>  <Synonyms> (111)
Fluoroquinolone

>  <Target> (111)
Topoisomerase

>  <Form> (111)
Free Base

>  <CAS> (111)
100986-85-4

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

$$$$
MENADIONE (menadione).cdx
csChFnd80/01142113392D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (112)
485

>  <Formula> (112)
C11H8O2

>  <MolWeight> (112)
172.18002

>  <Cat> (112)
S1949

>  <Name> (112)
Menadione

>  <Synonyms> (112)
Vitamin K3

>  <Target> (112)
DNA/RNA Synthesis,phosphatase

>  <Form> (112)
Free Base

>  <CAS> (112)
58-27-5

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

$$$$
Methoxsalen.cdx
csChFnd80/01142113392D

 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
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    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
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
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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  9  1  0  0  0  0
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  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (113)
487

>  <Formula> (113)
C12H8O4

>  <MolWeight> (113)
216.18952

>  <Cat> (113)
S1952

>  <Name> (113)
Methoxsalen (Oxsoralen)

>  <Synonyms> (113)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (113)
P450 (e.g. CYP17)

>  <Form> (113)
Free Base

>  <CAS> (113)
298-81-7

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

$$$$
pyrimethamine.cdx
csChFnd80/01142113392D

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    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
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    6.0538    0.7024    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
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 11 12  2  0  0  0  0
 12 13  1  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> (114)
499

>  <Formula> (114)
C12H13ClN4

>  <MolWeight> (114)
248.71142

>  <Cat> (114)
S2006

>  <Name> (114)
Pyrimethamine

>  <Synonyms> (114)
Daraprim

>  <Target> (114)
NULL

>  <Form> (114)
Free Base

>  <CAS> (114)
58-14-0

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/01142113392D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
518

>  <Formula> (115)
C42H65NO16

>  <MolWeight> (115)
839.9626

>  <Cat> (115)
S2376

>  <Name> (115)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (115)
AMGZ

>  <Target> (115)
Dehydrogenase

>  <Form> (115)
Glycyrrhizic acid salt

>  <CAS> (115)
1407-03-0

>  <URL> (115)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/01142113392D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    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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M  END
>  <Mol_ID> (116)
537

>  <Formula> (116)
C19H21ClN2O3S

>  <MolWeight> (116)
392.89964

>  <Cat> (116)
S2046

>  <Name> (116)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (116)
N/A 

>  <Target> (116)
P450 (e.g. CYP17)

>  <Form> (116)
Hydrochloride

>  <CAS> (116)
112529-15-4

>  <URL> (116)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (117)
546

>  <Formula> (117)
C15H17FN4O3

>  <MolWeight> (117)
320.3188832

>  <Cat> (117)
S1756

>  <Name> (117)
Enoxacin (Penetrex)

>  <Synonyms> (117)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (117)
Topoisomerase

>  <Form> (117)
Free Base

>  <CAS> (117)
74011-58-8

>  <URL> (117)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (118)
551

>  <Formula> (118)
C20H20N4O3

>  <MolWeight> (118)
364.3978

>  <Cat> (118)
S1159

>  <Name> (118)
Ganetespib (STA-9090)

>  <Synonyms> (118)
N/A 

>  <Target> (118)
HSP

>  <Form> (118)
Free Base

>  <CAS> (118)
888216-25-9

>  <URL> (118)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (119)
560

>  <Formula> (119)
C18H24FN3O6S

>  <MolWeight> (119)
429.4630632

>  <Cat> (119)
S1855

>  <Name> (119)
Pefloxacin mesylate

>  <Synonyms> (119)
N/A

>  <Target> (119)
Antifection

>  <Form> (119)
Mesylate

>  <CAS> (119)
70458-95-6

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

$$$$
PCI-34051.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (120)
568

>  <Formula> (120)
C17H16N2O3

>  <MolWeight> (120)
296.32054

>  <Cat> (120)
S2012

>  <Name> (120)
PCI-34051

>  <Synonyms> (120)
N/A

>  <Target> (120)
HDAC 

>  <Form> (120)
Free Base

>  <CAS> (120)
950762-95-5

>  <URL> (120)
http://www.selleckchem.com/products/pci-34051.html

$$$$
CUDC-907.cdx
csChFnd80/01142113392D

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573

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>  <Synonyms> (121)
N/A

>  <Target> (121)
HDAC, PI3K

>  <Form> (121)
Free Base

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1339928-25-4

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251456-60-7 

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M  END
>  <Mol_ID> (126)
597

>  <Formula> (126)
C12H17NO3

>  <MolWeight> (126)
223.26828

>  <Cat> (126)
S3023

>  <Name> (126)
Bufexamac

>  <Synonyms> (126)
N/A 

>  <Target> (126)
HDAC 

>  <Form> (126)
Free Base

>  <CAS> (126)
2438-72-4

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

$$$$
Sirtinol.cdx
csChFnd80/01142113392D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (127)
606

>  <Formula> (127)
C26H22N2O2

>  <MolWeight> (127)
394.46508

>  <Cat> (127)
S2804

>  <Name> (127)
Sirtinol

>  <Synonyms> (127)
N/A 

>  <Target> (127)
Sirtuin 

>  <Form> (127)
Free Base

>  <CAS> (127)
410536-97-9

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

$$$$
Torin 2.cdx
csChFnd80/01142113392D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
617

>  <Formula> (128)
C24H15F3N4O

>  <MolWeight> (128)
432.3973096

>  <Cat> (128)
S2817

>  <Name> (128)
Torin 2

>  <Synonyms> (128)
N/A 

>  <Target> (128)
mTOR

>  <Form> (128)
Free Base

>  <CAS> (128)
1223001-51-1

>  <URL> (128)
http://www.selleckchem.com/products/torin-2.html

$$$$
CI994.cdx
csChFnd80/01142113392D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
621

>  <Formula> (129)
C15H15N3O2

>  <MolWeight> (129)
269.2985

>  <Cat> (129)
S2818

>  <Name> (129)
CI994 (Tacedinaline)

>  <Synonyms> (129)
PD-123654 

>  <Target> (129)
HDAC

>  <Form> (129)
Free Base

>  <CAS> (129)
112522-64-2

>  <URL> (129)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (130)
623

>  <Formula> (130)
C27H30ClNO10

>  <MolWeight> (130)
563.9808

>  <Cat> (130)
S3035

>  <Name> (130)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (130)
N/A 

>  <Target> (130)
Telomerase

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
23541-50-6

>  <URL> (130)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/01142113392D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (131)
625

>  <Formula> (131)
C15H10O7

>  <MolWeight> (131)
302.2357

>  <Cat> (131)
S2391

>  <Name> (131)
Quercetin (Sophoretin)

>  <Synonyms> (131)
Meletin, Quercetine

>  <Target> (131)
PI3K, PKC, Src, Sirtuin

>  <Form> (131)
Free Base

>  <CAS> (131)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
628

>  <Formula> (132)
C15H12O5

>  <MolWeight> (132)
272.25278

>  <Cat> (132)
S2394

>  <Name> (132)
Naringenin

>  <Synonyms> (132)
N/A

>  <Target> (132)
P450

>  <Form> (132)
Free Base

>  <CAS> (132)
480-41-1

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

$$$$

csChFnd80/01142113392D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
658

>  <Formula> (133)
C24H30ClN3O5

>  <MolWeight> (133)
475.9651

>  <Cat> (133)
S2170

>  <Name> (133)
ITF2357 (Givinostat)

>  <Synonyms> (133)
N/A 

>  <Target> (133)
HDAC 

>  <Form> (133)
Chloride

>  <CAS> (133)
732302-99-7

>  <URL> (133)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/01142113392D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
660

>  <Formula> (134)
C7H17Cl2N2O3P

>  <MolWeight> (134)
279.101241

>  <Cat> (134)
S2057

>  <Name> (134)
Cyclophosphamide monohydrate

>  <Synonyms> (134)
N/A

>  <Target> (134)
DNA alkylator

>  <Form> (134)
Monohydrate

>  <CAS> (134)
6055-19-2

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

$$$$
AG14361.cdx
csChFnd80/01142113392D

 24 27  0  0  0  0  0  0  0  0999 V2000
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929095-18-1

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917111-44-5

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   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (139)
686

>  <Formula> (139)
C33H45ClN4O9

>  <MolWeight> (139)
677.1848

>  <Cat> (139)
S2217

>  <Name> (139)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (139)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (139)
Topoisomerase

>  <Form> (139)
HCl & trihydrat

>  <CAS> (139)
136572-09-3

>  <URL> (139)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/01142113392D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 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 14  2  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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (140)
687

>  <Formula> (140)
C16H16N6O

>  <MolWeight> (140)
308.33784

>  <Cat> (140)
S2218

>  <Name> (140)
Torkinib (PP242)

>  <Synonyms> (140)
TORKinib 

>  <Target> (140)
mTOR

>  <Form> (140)
Free Base

>  <CAS> (140)
1092351-67-1

>  <URL> (140)
http://www.selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/01142113392D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   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
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 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> (141)
690

>  <Formula> (141)
C22H18O11

>  <MolWeight> (141)
458.37172

>  <Cat> (141)
S2250

>  <Name> (141)
(-)-Epigallocatechin gallate

>  <Synonyms> (141)
EGCG

>  <Target> (141)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (141)
Free Base

>  <CAS> (141)
989-51-5

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01142113392D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (142)
708

>  <Formula> (142)
C20H18ClNO4

>  <MolWeight> (142)
371.81422

>  <Cat> (142)
S2271

>  <Name> (142)
Berberine chloride

>  <Synonyms> (142)
N/A

>  <Target> (142)
Antifection

>  <Form> (142)
chloride

>  <CAS> (142)
633-65-8

>  <URL> (142)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (143)
720

>  <Formula> (143)
C15H10O5

>  <MolWeight> (143)
270.2369

>  <Cat> (143)
S2295

>  <Name> (143)
Emodin

>  <Synonyms> (143)
N/A

>  <Target> (143)
Dehydrogenase

>  <Form> (143)
Free Base

>  <CAS> (143)
518-82-1

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/01142113392D

 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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   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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> (144)
722

>  <Formula> (144)
C20H16N2O5

>  <MolWeight> (144)
364.35144

>  <Cat> (144)
S2423

>  <Name> (144)
10-Hydroxycamptothecin

>  <Synonyms> (144)
N/A 

>  <Target> (144)
Topoisomerase

>  <Form> (144)
Free Base

>  <CAS> (144)
19685-09-7

>  <URL> (144)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/01142113392D

 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
    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
    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
    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
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (145)
723

>  <Formula> (145)
C15H10O6

>  <MolWeight> (145)
286.2363

>  <Cat> (145)
S2298

>  <Name> (145)
Fisetin (Fustel)

>  <Synonyms> (145)
Fustel, Viset

>  <Target> (145)
Sirtuin

>  <Form> (145)
Free Base

>  <CAS> (145)
528-48-3

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/01142113392D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (146)
726

>  <Formula> (146)
C42H62O16

>  <MolWeight> (146)
822.93208

>  <Cat> (146)
S2302

>  <Name> (146)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (146)
N/A

>  <Target> (146)
Others

>  <Form> (146)
Free Base

>  <CAS> (146)
1405-86-3

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

$$$$
Honokiol.cdx
csChFnd80/01142113392D

 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
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (147)
733

>  <Formula> (147)
C18H18O2

>  <MolWeight> (147)
266.33432

>  <Cat> (147)
S2310

>  <Name> (147)
Honokiol

>  <Synonyms> (147)
N/A

>  <Target> (147)
Akt, MEK

>  <Form> (147)
Free Base

>  <CAS> (147)
35354-74-6

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

$$$$
Magnolol.cdx
csChFnd80/01142113392D

 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
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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> (148)
742

>  <Formula> (148)
C18H18O2

>  <MolWeight> (148)
266.33432

>  <Cat> (148)
S2321

>  <Name> (148)
Magnolol

>  <Synonyms> (148)
2,2'-Bichavicol

>  <Target> (148)
NF-¦ÊB

>  <Form> (148)
Free Base

>  <CAS> (148)
528-43-8

>  <URL> (148)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Nalidixic acid.cdx
csChFnd80/01142113392D

 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> (149)
747

>  <Formula> (149)
C12H12N2O3

>  <MolWeight> (149)
232.23528

>  <Cat> (149)
S2328

>  <Name> (149)
Nalidixic acid (NegGram)

>  <Synonyms> (149)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (149)
Topoisomerase

>  <Form> (149)
Free Base

>  <CAS> (149)
389-08-2

>  <URL> (149)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
OROTIC ACID.cdx
csChFnd80/01142113392D

 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> (150)
753

>  <Formula> (150)
C5H4N2O4

>  <MolWeight> (150)
156.09626

>  <Cat> (150)
S2336

>  <Name> (150)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (150)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (150)
Others

>  <Form> (150)
Free Base

>  <CAS> (150)
65-86-1

>  <URL> (150)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Parthenolide.cdx
csChFnd80/01142113392D

 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> (151)
757

>  <Formula> (151)
C15H20O3

>  <MolWeight> (151)
248.3175

>  <Cat> (151)
S2341

>  <Name> (151)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (151)
N/A 

>  <Target> (151)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (151)
Free Base

>  <CAS> (151)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/01142113392D

 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> (152)
762

>  <Formula> (152)
C15H14O9

>  <MolWeight> (152)
338.26626

>  <Cat> (152)
S2347

>  <Name> (152)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (152)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (152)
Others

>  <Form> (152)
Dihydrate

>  <CAS> (152)
6151-25-3

>  <URL> (152)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/01142113392D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    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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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (153)
767

>  <Formula> (153)
C15H12O8

>  <MolWeight> (153)
320.25098

>  <Cat> (153)
S2399

>  <Name> (153)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (153)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (153)
Others

>  <Form> (153)
Free Base

>  <CAS> (153)
27200-12-0

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

$$$$
Famciclovir.cdx
csChFnd80/01142113392D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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> (154)
786

>  <Formula> (154)
C14H19N5O4

>  <MolWeight> (154)
321.33176

>  <Cat> (154)
S2467

>  <Name> (154)
Famciclovir (Famvir)

>  <Synonyms> (154)
Famvir

>  <Target> (154)
Antifection

>  <Form> (154)
Free Base

>  <CAS> (154)
104227-87-4

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

$$$$
TAK-901.cdx
csChFnd80/01142113392D

 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
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    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
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   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
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   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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 12  2  0  0  0  0
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 16 10  1  0  0  0  0
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 21 22  1  0  0  0  0
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 20 24  1  0  0  0  0
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 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 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> (155)
796

>  <Formula> (155)
C28H32N4O3S

>  <MolWeight> (155)
504.64368

>  <Cat> (155)
S2718

>  <Name> (155)
TAK-901

>  <Synonyms> (155)
N/A

>  <Target> (155)
Aurora Kinase

>  <Form> (155)
Free Base

>  <CAS> (155)
934541-31-8

>  <URL> (155)
http://www.selleckchem.com/products/tak-901.html

$$$$

csChFnd80/01142113392D

 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
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    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   16.1581   -9.1100    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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 14  9  1  0  0  0  0
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 10 17  2  0  0  0  0
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 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 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> (156)
802

>  <Formula> (156)
C22H30Cl2N4O6

>  <MolWeight> (156)
517.4028

>  <Cat> (156)
S2485

>  <Name> (156)
Mitoxantrone 2HCl

>  <Synonyms> (156)
NSC-301739

>  <Target> (156)
Topoisomerase

>  <Form> (156)
Dihydrochloride

>  <CAS> (156)
70476-82-3

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

$$$$
Moroxydine HCl.cdx
csChFnd80/01142113392D

 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
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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
  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> (157)
803

>  <Formula> (157)
C6H14ClN5O

>  <MolWeight> (157)
207.66126

>  <Cat> (157)
S2486

>  <Name> (157)
Moroxydine HCl

>  <Synonyms> (157)
N/A

>  <Target> (157)
Antifection

>  <Form> (157)
Hydrochloride

>  <CAS> (157)
3160-91-6

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

$$$$
Novobiocin sodium.cdx
csChFnd80/01142113392D

 45 47  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 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> (158)
807

>  <Formula> (158)
C31H35N2NaO11

>  <MolWeight> (158)
634.60617

>  <Cat> (158)
S2492

>  <Name> (158)
Novobiocin sodium (Albamycin)

>  <Synonyms> (158)
Albamycin, Cathomycin

>  <Target> (158)
Topoisomerase

>  <Form> (158)
Sodium Salt

>  <CAS> (158)
1476-53-5

>  <URL> (158)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Ribavirin.cdx
csChFnd80/01142113392D

 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
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    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
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  3  9  1  6  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
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  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (159)
815

>  <Formula> (159)
C8H12N4O5

>  <MolWeight> (159)
244.20468

>  <Cat> (159)
S2504

>  <Name> (159)
Ribavirin (Copegus)

>  <Synonyms> (159)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (159)
Antifection

>  <Form> (159)
Free Base

>  <CAS> (159)
36791-04-5

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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/01142113392D

 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
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    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (160)
816

>  <Formula> (160)
C22H23N3O7S

>  <MolWeight> (160)
473.49892

>  <Cat> (160)
S2505

>  <Name> (160)
Rosiglitazone maleate

>  <Synonyms> (160)
N/A

>  <Target> (160)
PPAR

>  <Form> (160)
Maleate

>  <CAS> (160)
155141-29-0

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

$$$$
BI 6727.cdx
csChFnd80/01142113392D

 45 50  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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844

>  <Formula> (161)
C34H50N8O3

>  <MolWeight> (161)
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>  <Cat> (161)
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>  <Name> (161)
BI6727 (Volasertib)

>  <Synonyms> (161)
N/A 

>  <Target> (161)
PLK 

>  <Form> (161)
Free Base

>  <CAS> (161)
755038-65-4

>  <URL> (161)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
PP121.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (162)
858

>  <Formula> (162)
C17H17N7

>  <MolWeight> (162)
319.36378

>  <Cat> (162)
S2622

>  <Name> (162)
PP-121

>  <Synonyms> (162)
N/A

>  <Target> (162)
DNA-PK, mTOR, PDGF

>  <Form> (162)
Free Base

>  <CAS> (162)
1092788-83-4

>  <URL> (162)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/01142113392D

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861

>  <Formula> (163)
C19H18BrN3O

>  <MolWeight> (163)
384.26972

>  <Cat> (163)
S2243

>  <Name> (163)
Degrasyn (WP1130)

>  <Synonyms> (163)
N/A

>  <Target> (163)
DUB, Bcr-Abl

>  <Form> (163)
Free Base

>  <CAS> (163)
856243-80-6

>  <URL> (163)
http://www.selleckchem.com/products/WP1130.html

$$$$
Rosiglitazone.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (164)
867

>  <Formula> (164)
C18H19N3O3S

>  <MolWeight> (164)
357.42676

>  <Cat> (164)
S2556

>  <Name> (164)
Rosiglitazone (Avandia)

>  <Synonyms> (164)
Avandia, BRL-49653

>  <Target> (164)
PPAR

>  <Form> (164)
Free Base

>  <CAS> (164)
122320-73-4

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

$$$$
CX-4945.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (165)
869

>  <Formula> (165)
C19H12ClN3O2

>  <MolWeight> (165)
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>  <Cat> (165)
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>  <Name> (165)
cx-4945 (Silmitasertib)

>  <Synonyms> (165)
N/A 

>  <Target> (165)
PKC

>  <Form> (165)
Free Base

>  <CAS> (165)
1009820-21-6

>  <URL> (165)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
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csChFnd80/01142113392D

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>  <Target> (166)
Chk

>  <Form> (166)
Free Base

>  <CAS> (166)
405168-58-3

>  <URL> (166)
http://www.selleckchem.com/products/chir-124.html

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csChFnd80/01142113392D

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>  <Formula> (167)
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>  <MolWeight> (167)
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>  <Cat> (167)
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>  <Name> (167)
Curcumin

>  <Synonyms> (167)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (167)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (167)
Free Base

>  <CAS> (167)
458-37-7

>  <URL> (167)
http://www.selleckchem.com/products/Curcumin.html

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909

>  <Formula> (168)
C18H22BrN5O3

>  <MolWeight> (168)
436.30298

>  <Cat> (168)
S2626

>  <Name> (168)
LY2603618 (IC-83)

>  <Synonyms> (168)
N/A 

>  <Target> (168)
Chk

>  <Form> (168)
Free Base

>  <CAS> (168)
911222-45-2

>  <URL> (168)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Ciprofibrate.cdx
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C13H14Cl2O3

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Ciprofibrate

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N/A

>  <Target> (169)
PPAR

>  <Form> (169)
Free Base

>  <CAS> (169)
52214-84-3

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

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AZ3146.cdx
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>  <Target> (170)
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>  <Form> (170)
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>  <CAS> (170)
1124329-14-1

>  <URL> (170)
http://www.selleckchem.com/products/az-3146.html

$$$$
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>  <Mol_ID> (171)
944

>  <Formula> (171)
C21H21Cl2NO5

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438.30114

>  <Cat> (171)
S2679

>  <Name> (171)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (171)
N/A

>  <Target> (171)
CDK

>  <Form> (171)
Hydrochloride

>  <CAS> (171)
131740-09-5

>  <URL> (171)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
SCH727965.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (172)
950

>  <Formula> (172)
C21H28N6O2

>  <MolWeight> (172)
396.48602

>  <Cat> (172)
S2768

>  <Name> (172)
Dinaciclib (SCH727965)

>  <Synonyms> (172)
N/A 

>  <Target> (172)
CDK

>  <Form> (172)
Free Base

>  <CAS> (172)
779353-01-4

>  <URL> (172)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (173)
951

>  <Formula> (173)
C22H21ClFN3O3S

>  <MolWeight> (173)
461.9368432

>  <Cat> (173)
S2770

>  <Name> (173)
MK-5108 (VX-689)

>  <Synonyms> (173)
N/A 

>  <Target> (173)
Aurora Kinase

>  <Form> (173)
Free Base

>  <CAS> (173)
1010085-13-8

>  <URL> (173)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (174)
958

>  <Formula> (174)
C20H22ClN3O2

>  <MolWeight> (174)
371.86058

>  <Cat> (174)
S2627

>  <Name> (174)
Tubastatin A hydrochloride

>  <Synonyms> (174)
N/A

>  <Target> (174)
HDAC

>  <Form> (174)
Hydrochloride

>  <CAS> (174)
1310693-92-5

>  <URL> (174)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (175)
961

>  <Formula> (175)
C5H6ClN5

>  <MolWeight> (175)
171.58764

>  <Cat> (175)
S1983

>  <Name> (175)
Adenine hydrochloride

>  <Synonyms> (175)
N/A

>  <Target> (175)
DNA/RNA Synthesis

>  <Form> (175)
Hydrochloride

>  <CAS> (175)
2922-28-3 

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

$$$$
Ganciclovir.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (176)
980

>  <Formula> (176)
C9H13N5O4

>  <MolWeight> (176)
255.23062

>  <Cat> (176)
S1878

>  <Name> (176)
Ganciclovir

>  <Synonyms> (176)
Cytovene

>  <Target> (176)
Antifection

>  <Form> (176)
Free Base

>  <CAS> (176)
82410-32-0

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

$$$$
Uridine.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (177)
983

>  <Formula> (177)
C9H12N2O6

>  <MolWeight> (177)
244.20138

>  <Cat> (177)
S2029

>  <Name> (177)
Uridine

>  <Synonyms> (177)
N/A

>  <Target> (177)
DNA/RNA Synthesis

>  <Form> (177)
Free Base

>  <CAS> (177)
58-96-8

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

$$$$
Zidovudine.cdx
csChFnd80/01142113392D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (178)
1000

>  <Formula> (178)
C10H13N5O4

>  <MolWeight> (178)
267.24132

>  <Cat> (178)
S2579

>  <Name> (178)
Zidovudine (Retrovir)

>  <Synonyms> (178)
azidothymidine

>  <Target> (178)
Reverse Transcriptase

>  <Form> (178)
Free Base

>  <CAS> (178)
30516-87-1

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

$$$$
Cephalomannine.cdx
csChFnd80/01142113392D

 61 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (179)
1002

>  <Formula> (179)
C45H53NO14

>  <MolWeight> (179)
831.90062

>  <Cat> (179)
S2408

>  <Name> (179)
Cephalomannine

>  <Synonyms> (179)
N/A

>  <Target> (179)
Others

>  <Form> (179)
Free Base

>  <CAS> (179)
71610-00-9

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

$$$$
Cytidine.cdx
csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  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
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (180)
1015

>  <Formula> (180)
C9H13N3O5

>  <MolWeight> (180)
243.21662

>  <Cat> (180)
S2053

>  <Name> (180)
Cytidine

>  <Synonyms> (180)
N/A

>  <Target> (180)
Others

>  <Form> (180)
Free Base

>  <CAS> (180)
65-46-3

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

$$$$
Doxifluridine.cdx
csChFnd80/01142113392D

 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
    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
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    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (181)
1016

>  <Formula> (181)
C9H11FN2O5

>  <MolWeight> (181)
246.1924432

>  <Cat> (181)
S2045

>  <Name> (181)
Doxifluridine

>  <Synonyms> (181)
N/A

>  <Target> (181)
Phosphorylase

>  <Form> (181)
Free Base

>  <CAS> (181)
436349

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

$$$$
Dacarbazine.cdx
csChFnd80/01142113392D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  7  2  0  0  0  0
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1026

>  <Formula> (182)
C6H10N6O

>  <MolWeight> (182)
182.1832

>  <Cat> (182)
S1221

>  <Name> (182)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (182)
DTIC 

>  <Target> (182)
DNA/RNA Synthesis

>  <Form> (182)
Free Base

>  <CAS> (182)
891986

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

$$$$
Entecavir hydrate.cdx
csChFnd80/01142113392D

 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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    2.4207    8.8467    0.0000 O   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
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (183)
1027

>  <Formula> (183)
C12H17N5O4

>  <MolWeight> (183)
295.29448

>  <Cat> (183)
S1252

>  <Name> (183)
Entecavir hydrate

>  <Synonyms> (183)
Baraclude 

>  <Target> (183)
Reverse Transcriptase

>  <Form> (183)
Hydrate

>  <CAS> (183)
209216-23-9

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

$$$$
PHA.cdx
csChFnd80/01142113392D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   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
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    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  7  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
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (184)
1034

>  <Formula> (184)
C12H11N3O

>  <MolWeight> (184)
213.23524

>  <Cat> (184)
S2742

>  <Name> (184)
PHA-767491

>  <Synonyms> (184)
N/A 

>  <Target> (184)
CDK

>  <Form> (184)
Free Base

>  <CAS> (184)
845714-00-3

>  <URL> (184)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Trimethoprim.cdx
csChFnd80/01142113392D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (185)
1040

>  <Formula> (185)
C14H18N4O3

>  <MolWeight> (185)
290.31772

>  <Cat> (185)
S3129

>  <Name> (185)
Trimethoprim

>  <Synonyms> (185)
N/A 

>  <Target> (185)
Antifection

>  <Form> (185)
Free Base

>  <CAS> (185)
738-70-5

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

$$$$
Flumequine.cdx
csChFnd80/01142113392D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (186)
1053

>  <Formula> (186)
C14H12FNO3

>  <MolWeight> (186)
261.2483832

>  <Cat> (186)
S3181

>  <Name> (186)
Flumequine

>  <Synonyms> (186)
N/A 

>  <Target> (186)
Topoisomerase

>  <Form> (186)
Free Base

>  <CAS> (186)
42835-25-6

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

$$$$
AZD 6482.cdx
csChFnd80/01142113392D

 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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    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 18 22  1  0  0  0  0
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 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> (187)
1062

>  <Formula> (187)
C22H24N4O4

>  <MolWeight> (187)
408.45036

>  <Cat> (187)
S1462

>  <Name> (187)
AZD6482

>  <Synonyms> (187)
N/A 

>  <Target> (187)
PI3K

>  <Form> (187)
Free Base

>  <CAS> (187)
1173900-33-8

>  <URL> (187)
http://www.selleckchem.com/products/azd6482.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
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M  END
>  <Mol_ID> (188)
1084

>  <Formula> (188)
C9H12ClN3O4

>  <MolWeight> (188)
261.66228

>  <Cat> (188)
S1973

>  <Name> (188)
Cyclocytidine HCl

>  <Synonyms> (188)
N/A 

>  <Target> (188)
DNA/RNA Synthesis

>  <Form> (188)
Hydrochloride

>  <CAS> (188)
10212-25-6

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

$$$$
T0070907.cdx
csChFnd80/01142113392D

 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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M  END
>  <Mol_ID> (189)
1087

>  <Formula> (189)
C12H8ClN3O3

>  <MolWeight> (189)
277.66322

>  <Cat> (189)
S2871

>  <Name> (189)
T0070907

>  <Synonyms> (189)
N/A

>  <Target> (189)
PPAR

>  <Form> (189)
Free Base

>  <CAS> (189)
313516-66-4

>  <URL> (189)
http://www.selleckchem.com/products/t0070907.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/01142113392D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
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  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (190)
1105

>  <Formula> (190)
CNa3O5P

>  <MolWeight> (190)
191.950771

>  <Cat> (190)
S3076

>  <Name> (190)
Foscarnet Sodium

>  <Synonyms> (190)
N/A

>  <Target> (190)
Reverse Transcriptase

>  <Form> (190)
Sodium

>  <CAS> (190)
63585-09-1
63585-09-1

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

$$$$
Schisandrin B.cdx
csChFnd80/01142113392D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (191)
1108

>  <Formula> (191)
C23H28O6

>  <MolWeight> (191)
400.46482

>  <Cat> (191)
S3600

>  <Name> (191)
Schisandrin B

>  <Synonyms> (191)
N/A

>  <Target> (191)
Others

>  <Form> (191)
Free Base

>  <CAS> (191)
61281-37-6

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

$$$$
etravirine (TMC125).cdx
csChFnd80/01142113392D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  8  2  0  0  0  0
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M  END
>  <Mol_ID> (192)
1111

>  <Formula> (192)
C20H15BrN6O

>  <MolWeight> (192)
435.2767

>  <Cat> (192)
S3080

>  <Name> (192)
Etravirine (TMC125)

>  <Synonyms> (192)
N/A

>  <Target> (192)
Reverse Transcriptase

>  <Form> (192)
Free Base

>  <CAS> (192)
269055-15-4

>  <URL> (192)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
Guanosine.cdx
csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1118

>  <Formula> (193)
C10H13N5O5

>  <MolWeight> (193)
283.24072

>  <Cat> (193)
S2439

>  <Name> (193)
Guanosine

>  <Synonyms> (193)
N/A

>  <Target> (193)
Others

>  <Form> (193)
Free base

>  <CAS> (193)
118-00-3

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

$$$$
Betulinic acid.cdx
csChFnd80/01142113392D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
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 21 31  1  1  0  0  0
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 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
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 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (194)
1123

>  <Formula> (194)
C30H48O3

>  <MolWeight> (194)
456.70032

>  <Cat> (194)
S3603

>  <Name> (194)
Betulinic acid

>  <Target> (194)
N/A

>  <Form> (194)
Free Base

>  <CAS> (194)
472-15-1

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

$$$$
GW9662.cdx
csChFnd80/01142113392D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (195)
1154

>  <Formula> (195)
C13H9ClN2O3

>  <MolWeight> (195)
276.67516

>  <Cat> (195)
S2915

>  <Name> (195)
GW9662

>  <Synonyms> (195)
N/A

>  <Target> (195)
PPAR

>  <Form> (195)
Free Base

>  <CAS> (195)
22978-25-2

>  <URL> (195)
http://www.selleckchem.com/products/gw9662.html

$$$$
Dapivirine.cdx
csChFnd80/01142113392D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18  9  2  0  0  0  0
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M  END
>  <Mol_ID> (196)
1156

>  <Formula> (196)
C20H19N5

>  <MolWeight> (196)
329.39836

>  <Cat> (196)
S2914

>  <Name> (196)
Dapivirine (TMC120)

>  <Synonyms> (196)
N/A

>  <Target> (196)
Reverse Transcriptase

>  <Form> (196)
Free Base

>  <CAS> (196)
244767-67-7

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

$$$$
Linezolid.cdx
csChFnd80/01142113392D

 35 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (197)
1179

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C23H23N7O5

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S1497

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Pralatrexate(Folotyn)

>  <Synonyms> (197)
Folotyn

>  <Target> (197)
DHFR

>  <Form> (197)
Free Base

>  <CAS> (197)
146464-95-1

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

$$$$
Balofloxacin.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (198)
1197

>  <Formula> (198)
C20H24FN3O4

>  <MolWeight> (198)
389.4206632

>  <Cat> (198)
S2064

>  <Name> (198)
Balofloxacin

>  <Synonyms> (198)
N/A

>  <Target> (198)
Topoisomerase

>  <Form> (198)
Free Base

>  <CAS> (198)
127294-70-6

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

$$$$
Clevudine.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (199)
1231

>  <Formula> (199)
C10H13FN2O5

>  <MolWeight> (199)
260.2190232

>  <Cat> (199)
S3001

>  <Name> (199)
Clevudine (Levovir)

>  <Synonyms> (199)
N/A

>  <Target> (199)
Others

>  <Form> (199)
Free Base

>  <CAS> (199)
163252-36-6

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

$$$$
BAY 11-7082.cdx
csChFnd80/01142113392D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (200)
1242

>  <Formula> (200)
C10H9NO2S

>  <MolWeight> (200)
207.24896

>  <Cat> (200)
S2913

>  <Name> (200)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (200)
N/A

>  <Target> (200)
I¦ÊB/IKK

>  <Form> (200)
Free Base

>  <CAS> (200)
19542-67-7

>  <URL> (200)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
N6-methyladenosine.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (201)
1246

>  <Formula> (201)
C11H15N5O4

>  <MolWeight> (201)
281.2679

>  <Cat> (201)
S3190

>  <Name> (201)
N6-methyladenosine (m6A)

>  <Synonyms> (201)
NSC-29409

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <CAS> (201)
1867-73-8

>  <URL> (201)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (202)
1251

>  <Formula> (202)
C19H22F2N4O3

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392.3997864

>  <Cat> (202)
S1884

>  <Name> (202)
Sparfloxacin

>  <Synonyms> (202)
N/A

>  <Target> (202)
Antifection

>  <Form> (202)
Free Base

>  <CAS> (202)
110871-86-8

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

$$$$
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1264

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C16H17N3O4S

>  <MolWeight> (203)
347.38888

>  <Cat> (203)
S1216

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PFI-1(PF-6405761) 

>  <Synonyms> (203)
PF-06405761

>  <Target> (203)
Epigenetic Reader Domain

>  <Form> (203)
Free Base

>  <CAS> (203)
1403764-72-6

>  <URL> (203)
http://www.selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (204)
1265

>  <Formula> (204)
C16H12F3N3S

>  <MolWeight> (204)
335.3467896

>  <Cat> (204)
S1066

>  <Name> (204)
SL327

>  <Synonyms> (204)
N/A

>  <Target> (204)
MEK

>  <Form> (204)
Free Base

>  <CAS> (204)
305350-87-2

>  <URL> (204)
http://www.selleckchem.com/products/SL327.html

$$$$
procaine hydrochloride.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (205)
1274

>  <Formula> (205)
C13H21ClN2O2

>  <MolWeight> (205)
272.77104

>  <Cat> (205)
S4023

>  <Name> (205)
Procaine (Novocaine) HCl

>  <Synonyms> (205)
N/A

>  <Target> (205)
Sodium Channel

>  <Form> (205)
HCl

>  <CAS> (205)
18756

>  <URL> (205)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
SN-38.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (206)
1283

>  <Formula> (206)
C22H20N2O5

>  <MolWeight> (206)
392.4046

>  <Cat> (206)
S4908

>  <Name> (206)
SN-38

>  <Synonyms> (206)
N/A

>  <Target> (206)
Topoisomerase

>  <Form> (206)
Free Base

>  <CAS> (206)
86639-52-3

>  <URL> (206)
http://www.selleckchem.com/products/sn-38.html

$$$$
Vitamin D2.cdx
csChFnd80/01142113392D

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    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    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 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
 20 26  1  0  0  0  0
 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> (207)
1300

>  <Formula> (207)
C28H44O

>  <MolWeight> (207)
396.64836

>  <Cat> (207)
S4035

>  <Name> (207)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (207)
N/A

>  <Target> (207)
DNA/RNA Synthesis

>  <Form> (207)
Free Base

>  <CAS> (207)
50-14-6

>  <URL> (207)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Guanidine HCl.cdx
csChFnd80/01142113392D

  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> (208)
1312

>  <Formula> (208)
CH6ClN3

>  <MolWeight> (208)
95.53144

>  <Cat> (208)
S4070

>  <Name> (208)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (208)
N/A

>  <Target> (208)
Others

>  <Form> (208)
Hydrochloride

>  <CAS> (208)
18264

>  <URL> (208)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Pirarubicin.cdx
csChFnd80/01142113392D

 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
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (209)
1316

>  <Formula> (209)
C32H37NO12

>  <MolWeight> (209)
627.63568

>  <Cat> (209)
S1393

>  <Name> (209)
Pirarubicin

>  <Synonyms> (209)
N/A

>  <Target> (209)
Topoisomerase

>  <Form> (209)
Free Base

>  <CAS> (209)
72496-41-4

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

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/01142113392D

 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> (210)
1332

>  <Formula> (210)
C18H28FN3O8S

>  <MolWeight> (210)
465.4936232

>  <Cat> (210)
S4119

>  <Name> (210)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (210)
N/A

>  <Target> (210)
Topoisomerase

>  <Form> (210)
Mesylate

>  <CAS> (210)
149676-40-4

>  <URL> (210)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/01142113392D

 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> (211)
1333

>  <Formula> (211)
C10H11NaO2

>  <MolWeight> (211)
186.18291

>  <Cat> (211)
S4125

>  <Name> (211)
Sodium Phenylbutyrate

>  <Synonyms> (211)
N/A

>  <Target> (211)
HDAC

>  <Form> (211)
Sodium Salt

>  <CAS> (211)
1716-12-7

>  <URL> (211)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Clofazimine.cdx
csChFnd80/01142113392D

 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
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    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
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 10 17  2  0  0  0  0
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 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
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 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 25 28  2  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1355

>  <Formula> (212)
C27H22Cl2N4

>  <MolWeight> (212)
473.39638

>  <Cat> (212)
S4107

>  <Name> (212)
Clofazimine

>  <Synonyms> (212)
N/A

>  <Target> (212)
Phospholipase (e.g. PLA)

>  <Form> (212)
Free Base

>  <CAS> (212)
2030-63-9

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

$$$$
Penciclovir.cdx
csChFnd80/01142113392D

 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
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (213)
1369

>  <Formula> (213)
C10H15N5O3

>  <MolWeight> (213)
253.2578

>  <Cat> (213)
S4184

>  <Name> (213)
Penciclovir

>  <Synonyms> (213)
N/A

>  <Target> (213)
Antifection

>  <Form> (213)
Free Base

>  <CAS> (213)
39809-25-1

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

$$$$
Salicylanilide.cdx
csChFnd80/01142113392D

 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
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (214)
1371

>  <Formula> (214)
C13H11NO2

>  <MolWeight> (214)
213.23194

>  <Cat> (214)
S4187

>  <Name> (214)
Salicylanilide

>  <Synonyms> (214)
N/A

>  <Target> (214)
Reverse Transcriptase

>  <Form> (214)
Free Base

>  <CAS> (214)
87-17-2

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

$$$$
triclabendazole.cdx
csChFnd80/01142113392D

 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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (215)
1375

>  <Formula> (215)
C14H9Cl3N2OS

>  <MolWeight> (215)
359.65806

>  <Cat> (215)
S4114

>  <Name> (215)
Triclabendazole

>  <Synonyms> (215)
N/A

>  <Target> (215)
Microtubule Associated

>  <Form> (215)
Free Base

>  <CAS> (215)
68786-66-3

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

$$$$
Uracil.cdx
csChFnd80/01142113392D

  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> (216)
1377

>  <Formula> (216)
C4H4N2O2

>  <MolWeight> (216)
112.08676

>  <Cat> (216)
S4177

>  <Name> (216)
Uracil

>  <Synonyms> (216)
N/A

>  <Target> (216)
Others

>  <Form> (216)
Free Base

>  <CAS> (216)
66-22-8

>  <URL> (216)
http://www.selleckchem.com/products/uracil.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/01142113392D

 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
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    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
  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
 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
 17 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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1379

>  <Formula> (217)
C16H19N3O4S

>  <MolWeight> (217)
349.40476

>  <Cat> (217)
S2693

>  <Name> (217)
Resminostat (RAS2410)

>  <Synonyms> (217)
4SC-201, BYK408740

>  <Target> (217)
HDAC

>  <Form> (217)
Free Base

>  <CAS> (217)
864814-88-0

>  <URL> (217)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/01142113392D

 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
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (218)
1381

>  <Formula> (218)
C4H4N6O

>  <MolWeight> (218)
152.11416

>  <Cat> (218)
S4194

>  <Name> (218)
Azaguanine-8

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
134-58-7

>  <URL> (218)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (219)
1383

>  <Formula> (219)
C12H8O4

>  <MolWeight> (219)
216.18952

>  <Cat> (219)
S4239

>  <Name> (219)
Bergapten

>  <Synonyms> (219)
N/A

>  <Target> (219)
DNA/RNA Synthesis

>  <Form> (219)
Free Base

>  <CAS> (219)
484-20-8

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

$$$$
b-AP15.cdx
csChFnd80/01142113392D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 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> (220)
1399

>  <Formula> (220)
C22H17N3O6

>  <MolWeight> (220)
419.38688

>  <Cat> (220)
S4920

>  <Name> (220)
b-AP15

>  <Synonyms> (220)
N/A

>  <Target> (220)
DUB

>  <Form> (220)
Free Base

>  <CAS> (220)
1009817-63-3

>  <URL> (220)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Bezafibrate .cdx
csChFnd80/01142113392D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (221)
1424

>  <Formula> (221)
C19H20ClNO4

>  <MolWeight> (221)
361.8194

>  <Cat> (221)
S4159

>  <Name> (221)
Bezafibrate

>  <Synonyms> (221)
N/A

>  <Target> (221)
PPAR

>  <Form> (221)
Free Base

>  <CAS> (221)
41859-67-0

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

$$$$
fidaxomicin.cdx
csChFnd80/01142113392D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (222)
1432

>  <Formula> (222)
C52H74Cl2O18

>  <MolWeight> (222)
1058.03916

>  <Cat> (222)
S4227

>  <Name> (222)
Fidaxomicin

>  <Synonyms> (222)
N/A

>  <Target> (222)
DNA/RNA Synthes

>  <Form> (222)
Free Base

>  <CAS> (222)
873857-62-6

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

$$$$
Mechlorethamine HCl.cdx
csChFnd80/01142113392D

  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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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (223)
1453

>  <Formula> (223)
C5H12Cl3N

>  <MolWeight> (223)
192.51448

>  <Cat> (223)
S4252

>  <Name> (223)
Mechlorethamine HCl

>  <Synonyms> (223)
N/A

>  <Target> (223)
DNA/RNA Synthesis

>  <Form> (223)
Hydrochloride

>  <CAS> (223)
55-86-7

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

$$$$
untitled.cdx
csChFnd80/01142113392D

 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> (224)
1463

>  <Formula> (224)
C13H16N6O4

>  <MolWeight> (224)
320.30394

>  <Cat> (224)
S1117

>  <Name> (224)
Triciribine

>  <Synonyms> (224)
N/A

>  <Target> (224)
Akt

>  <Form> (224)
Free Base

>  <CAS> (224)
35943-35-2

>  <URL> (224)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/01142113392D

 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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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
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 13 19  1  0  0  0  0
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 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (225)
1464

>  <Formula> (225)
C23H32Cl3N3O

>  <MolWeight> (225)
472.87868

>  <Cat> (225)
S4255

>  <Name> (225)
Quinacrine 2HCl

>  <Synonyms> (225)
N/A

>  <Target> (225)
Phospholipase (e.g. PLA)

>  <Form> (225)
Dihydrochloride

>  <CAS> (225)
25329

>  <URL> (225)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Idoxuridine.cdx
csChFnd80/01142113392D

 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
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (226)
1470

>  <Formula> (226)
C9H11IN2O5

>  <MolWeight> (226)
354.09851

>  <Cat> (226)
S1883

>  <Name> (226)
Idoxuridin

>  <Synonyms> (226)
N/A

>  <Target> (226)
Antifection

>  <Form> (226)
Free Base

>  <CAS> (226)
54-42-2

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

$$$$
Rifabutin.cdx
csChFnd80/01142113392D

 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
    3.6289    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   14.5408    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (227)
1475

>  <Formula> (227)
C46H62N4O11

>  <MolWeight> (227)
847.00468

>  <Cat> (227)
S1741

>  <Name> (227)
Rifabutin

>  <Synonyms> (227)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (227)
Antifection

>  <Form> (227)
Free Base

>  <CAS> (227)
72559-06-9

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

$$$$
Rifampin.cdx
csChFnd80/01142113392D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (228)
1476

>  <Formula> (228)
C43H58N4O12

>  <MolWeight> (228)
822.94022

>  <Cat> (228)
S1764

>  <Name> (228)
Rifampin

>  <Synonyms> (228)
Rifampicin

>  <Target> (228)
DNA/RNA Synthesis

>  <Form> (228)
Free Base

>  <CAS> (228)
13292-46-1

>  <URL> (228)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/01142113392D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (229)
1477

>  <Formula> (229)
C47H64N4O12

>  <MolWeight> (229)
877.03066

>  <Cat> (229)
S1760

>  <Name> (229)
Rifapentine

>  <Synonyms> (229)
Cyclopentylrifampicin

>  <Target> (229)
DNA/RNA Synthesis

>  <Form> (229)
Free Base

>  <CAS> (229)
61379-65-5

>  <URL> (229)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/01142113392D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
1486

>  <Formula> (230)
C22H29FN3O9P

>  <MolWeight> (230)
529.4525242

>  <Cat> (230)
S2794

>  <Name> (230)
Sofosbuvir(PSI-7977)

>  <Synonyms> (230)
N/A

>  <Target> (230)
DNA/RNA Synthesis

>  <Form> (230)
Free Base

>  <CAS> (230)
1190307-88-0

>  <URL> (230)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (231)
1498

>  <Formula> (231)
C53H66N4O20

>  <MolWeight> (231)
1079.10594

>  <Cat> (231)
S4269

>  <Name> (231)
Vinorelbine Tartrate

>  <Synonyms> (231)
N/A

>  <Target> (231)
Microtubule Associated

>  <Form> (231)
Tartrate

>  <CAS> (231)
125317-39-7

>  <URL> (231)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (232)
1499

>  <Formula> (232)
C25H35ClN4O2S

>  <MolWeight> (232)
491.089

>  <Cat> (232)
S4900

>  <Name> (232)
Tenovin-6

>  <Synonyms> (232)
N/A

>  <Target> (232)
p53,Sirtuin

>  <Form> (232)
Free Base

>  <CAS> (232)
1011557-82-6

>  <URL> (232)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/01142113392D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
1502

>  <Formula> (233)
C46H58N4O14S

>  <MolWeight> (233)
923.03612

>  <Cat> (233)
S1241

>  <Name> (233)
Vincristine Sulfate

>  <Synonyms> (233)
Leurocristine

>  <Target> (233)
Microtubule Associ

>  <Form> (233)
Free Base

>  <CAS> (233)
2068-78-2

>  <URL> (233)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Chloroambucil.cdx
csChFnd80/01142113392D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
1513

>  <Formula> (234)
C14H19Cl2NO2

>  <MolWeight> (234)
304.21216

>  <Cat> (234)
S4288

>  <Name> (234)
Chloroambucil

>  <Synonyms> (234)
Chlorambucil

>  <Target> (234)
DNA/RNA Synthesis

>  <Form> (234)
Free Base

>  <CAS> (234)
305-03-3

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

$$$$
Daptomycin.cdx
csChFnd80/01142113392D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (235)
1528

>  <Formula> (235)
C72H101N17O26

>  <MolWeight> (235)
1620.67064

>  <Cat> (235)
S1373

>  <Name> (235)
Daptomycin

>  <Synonyms> (235)
LY146032

>  <Target> (235)
Others

>  <Form> (235)
Free Base

>  <CAS> (235)
103060-53-3

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

$$$$
Mupirocin .cdx
csChFnd80/01142113392D

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 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (236)
1538

>  <Formula> (236)
C26H44O9

>  <MolWeight> (236)
500.62216

>  <Cat> (236)
S4297

>  <Name> (236)
Mupirocin

>  <Synonyms> (236)
N/A

>  <Target> (236)
DNA/RNA Synthesis

>  <Form> (236)
Free Base

>  <CAS> (236)
12650-69-0

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

$$$$
S1096-JNJ26481585.cdx
csChFnd80/01142113392D

 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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   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   23.4830    0.0000 Cl  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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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (237)
1558

>  <Formula> (237)
C21H28Cl2N6O2

>  <MolWeight> (237)
467.39202

>  <Cat> (237)
S1096

>  <Name> (237)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (237)
N/A

>  <Target> (237)
HDAC

>  <Form> (237)
Dihydrochloride

>  <CAS> (237)
875320-31-3

>  <URL> (237)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/01142113392D

 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
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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
    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
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    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
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  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> (238)
1560

>  <Formula> (238)
C5H6N4OS

>  <MolWeight> (238)
170.19234

>  <Cat> (238)
S4504

>  <Name> (238)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (238)
N/A

>  <Target> (238)
DNA/RNA Synthesis

>  <Form> (238)
Monohydrate

>  <CAS> (238)
6112-76-1

>  <URL> (238)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/01142113392D

 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
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   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
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   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  2 10  1  6  0  0  0
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  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 49 31  1  6  0  0  0
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 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (239)
1564

>  <Formula> (239)
C46H60N4O13S

>  <MolWeight> (239)
909.0526

>  <Cat> (239)
S4505

>  <Name> (239)
Vinblastine sulfate

>  <Synonyms> (239)
NSC49842

>  <Target> (239)
Microtubule Associated

>  <Form> (239)
Free Base

>  <CAS> (239)
143-67-9

>  <URL> (239)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Fenofibric acid.cdx
csChFnd80/01142113392D

 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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    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (240)
1572

>  <Formula> (240)
C17H15ClO4

>  <MolWeight> (240)
318.7516

>  <Cat> (240)
S4527

>  <Name> (240)
Fenofibric acid

>  <Synonyms> (240)
NSC 281318, Trilipix, FNF acid

>  <Form> (240)
Free Base

>  <CAS> (240)
42017-89-0

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

$$$$
S4591 Nitroxoline.cdx
csChFnd80/01142113392D

 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> (241)
1619

>  <Formula> (241)
C9H6N2O3

>  <MolWeight> (241)
190.15554

>  <Cat> (241)
S4591

>  <Name> (241)
Nitroxoline

>  <Synonyms> (241)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (241)
Topoisomerase

>  <Form> (241)
Free Base

>  <CAS> (241)
4008-48-4

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

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/01142113392D

 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> (242)
1644

>  <Formula> (242)
C18H20FN3O4R

>  <MolWeight> (242)
361.3675032

>  <Cat> (242)
S4604

>  <Name> (242)
Levofloxacin hydrate

>  <Synonyms> (242)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (242)
Topoisomerase

>  <Form> (242)
hydrate

>  <CAS> (242)
138199-71-0

>  <URL> (242)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/01142113392D

 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> (243)
1662

>  <Formula> (243)
C9H16O4

>  <MolWeight> (243)
188.22094

>  <Cat> (243)
S4550

>  <Name> (243)
Azelaic acid

>  <Synonyms> (243)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (243)
Antifection

>  <Form> (243)
Free Base

>  <CAS> (243)
123-99-9

>  <URL> (243)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4668 Procaine.cdx
csChFnd80/01142113392D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    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
    7.2745    2.8001    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
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
M  END
>  <Mol_ID> (244)
1688

>  <Formula> (244)
C13H20N2O2

>  <MolWeight> (244)
236.3101

>  <Cat> (244)
S4668

>  <Name> (244)
Procaine

>  <Synonyms> (244)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (244)
Sodium Channel

>  <Form> (244)
Free Base

>  <CAS> (244)
59-46-1

>  <URL> (244)
http://www.selleckchem.com/products/procaine.html

$$$$
S4715 Benzamide.cdx
csChFnd80/01142113392D

  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> (245)
1706

>  <Formula> (245)
C7H7NO

>  <MolWeight> (245)
121.13658

>  <Cat> (245)
S4715

>  <Name> (245)
Benzamide

>  <Synonyms> (245)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (245)
Others

>  <Form> (245)
Free Base

>  <CAS> (245)
55-21-0

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/01142113392D

  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> (246)
1715

>  <Formula> (246)
C6H6N2O

>  <MolWeight> (246)
122.12464

>  <Cat> (246)
S4710

>  <Name> (246)
Picolinamide

>  <Synonyms> (246)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (246)
PARP

>  <Form> (246)
Free Base

>  <CAS> (246)
1452-77-3

>  <URL> (246)
http://www.selleckchem.com/products/picolinamide.html

$$$$
MK4827.cdx
csChFnd80/01142113392D

 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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (247)
1720

>  <Formula> (247)
C19H20N4O

>  <MolWeight> (247)
320.3883

>  <Cat> (247)
S2741

>  <Name> (247)
MK-4827(Niraparib)

>  <Synonyms> (247)
N/A

>  <Target> (247)
PARP

>  <Form> (247)
Free Base

>  <CAS> (247)
1038915-60-4

>  <URL> (247)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/01142113392D

 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
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   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
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   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  8 14  2  0  0  0  0
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 21 28  1  0  0  0  0
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 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
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 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (248)
1721

>  <Formula> (248)
C36H30O16

>  <MolWeight> (248)
718.6138

>  <Cat> (248)
S4735

>  <Name> (248)
Salvianolic acid B

>  <Synonyms> (248)
Lithospermate B

>  <Target> (248)
Others

>  <Form> (248)
Free Base

>  <CAS> (248)
121521-90-2

>  <URL> (248)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4737 Psoralen.cdx
csChFnd80/01142113392D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (249)
1730

>  <Formula> (249)
C11H6O3

>  <MolWeight> (249)
186.16354

>  <Cat> (249)
S4737

>  <Name> (249)
Psoralen

>  <Synonyms> (249)
psoralene, Ficusin, Furocoumarin

>  <Target> (249)
DNA/RNA Synthesis

>  <Form> (249)
Free Base

>  <CAS> (249)
66-97-7

>  <URL> (249)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/01142113392D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (250)
1733

>  <Formula> (250)
C16H12O5

>  <MolWeight> (250)
284.26348

>  <Cat> (250)
S4743

>  <Name> (250)
Wogonin

>  <Synonyms> (250)
Vogonin

>  <Target> (250)
CDK

>  <Form> (250)
Free Base

>  <CAS> (250)
632-85-9

>  <URL> (250)
http://www.selleckchem.com/products/wogonin.html

$$$$
Stavudine.cdx
csChFnd80/01142113392D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13  8  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1744

>  <Formula> (251)
C10H12N2O4

>  <MolWeight> (251)
224.21328

>  <Cat> (251)
S1398

>  <Name> (251)
Stavudine

>  <Synonyms> (251)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (251)
Reverse Transcriptase

>  <Form> (251)
free base

>  <CAS> (251)
3056-17-5

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/01142113392D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (252)
1764

>  <Formula> (252)
C30H52O4

>  <MolWeight> (252)
476.73148

>  <Cat> (252)
S3617

>  <Name> (252)
(20S)-Protopanaxatriol

>  <Synonyms> (252)
g-PPT, 20(S)-APPT

>  <Target> (252)
GR,ER

>  <Form> (252)
free base

>  <CAS> (252)
34080-08-5

>  <URL> (252)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (253)
1774

>  <Formula> (253)
C17H19FN2O7S

>  <MolWeight> (253)
414.4053632

>  <Cat> (253)
S3621

>  <Name> (253)
Pazufloxacin mesylate

>  <Synonyms> (253)
T-3762, Pazucross

>  <Target> (253)
Antifection

>  <Form> (253)
methanesulfonate

>  <CAS> (253)
163680-77-1

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

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (254)
1780

>  <Formula> (254)
C5H8N2O2

>  <MolWeight> (254)
128.12922

>  <Cat> (254)
S3702

>  <Name> (254)
Dihydrothymine

>  <Synonyms> (254)
N/A

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
696-04-8

>  <URL> (254)
http://www.selleckchem.com/products/dihydrothymine.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (255)
1805

>  <Formula> (255)
C19H16N2O2S2

>  <MolWeight> (255)
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>  <Cat> (255)
S3725

>  <Name> (255)
ELR-510444

>  <Synonyms> (255)
N/A

>  <Target> (255)
microtubule

>  <Form> (255)
free base

>  <CAS> (255)
1233948-35-0

>  <URL> (255)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (256)
1806

>  <Formula> (256)
C9H12Cl2N4O2

>  <MolWeight> (256)
279.12318

>  <Cat> (256)
S3731

>  <Name> (256)
Tipiracil hydrochloride

>  <Synonyms> (256)
MA-1 hydrochloride

>  <Target> (256)
thymidine phosphorylase

>  <Form> (256)
hydrochloride

>  <CAS> (256)
183204-72-0

>  <URL> (256)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/01142113392D

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    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (257)
1812

>  <Formula> (257)
C13H11NO3

>  <MolWeight> (257)
229.23134

>  <Cat> (257)
S3641

>  <Name> (257)
Osalmid

>  <Synonyms> (257)
N/A

>  <Target> (257)
ribonucleotide reductase

>  <Form> (257)
free base

>  <CAS> (257)
526-18-1

>  <URL> (257)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/01142113392D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  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
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (258)
1821

>  <Formula> (258)
C12H11N5O

>  <MolWeight> (258)
241.24864

>  <Cat> (258)
S3658

>  <Name> (258)
O6-Benzylguanine

>  <Synonyms> (258)
O6-BG

>  <Target> (258)
O6-alkylguanine DNA alkyltransferase

>  <Form> (258)
free base

>  <CAS> (258)
19916-73-5

>  <URL> (258)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
Colchicine.cdx
csChFnd80/01142113392D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 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  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (259)
1866

>  <Formula> (259)
C22H25NO6

>  <MolWeight> (259)
399.437

>  <Cat> (259)
S2284

>  <Name> (259)
Colchicine

>  <Synonyms> (259)
Colchineos, Colchisol, Colcin

>  <Target> (259)
Microtubule Associated inhibitor 

>  <Form> (259)
free base

>  <CAS> (259)
64-86-8

>  <URL> (259)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/01142113392D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (260)
1878

>  <Formula> (260)
C16H16O4

>  <MolWeight> (260)
272.29584

>  <Cat> (260)
S3940

>  <Name> (260)
3'-Hydroxypterostilbene

>  <Synonyms> (260)
3'-HPT

>  <Target> (260)
Others

>  <Form> (260)
free base

>  <CAS> (260)
475231-21-1

>  <URL> (260)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/01142113392D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (261)
1881

>  <Formula> (261)
C11H12O5

>  <MolWeight> (261)
224.20998

>  <Cat> (261)
S3981

>  <Name> (261)
Sinapinic Acid

>  <Synonyms> (261)
Sinapic acid

>  <Target> (261)
Others

>  <Form> (261)
free base

>  <CAS> (261)
530-59-6

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

$$$$
S3846 Eupatilin.cdx
csChFnd80/01142113392D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (262)
1944

>  <Formula> (262)
C18H16O7

>  <MolWeight> (262)
344.31544

>  <Cat> (262)
S3846

>  <Name> (262)
Eupatilin

>  <Synonyms> (262)
NSC 122413

>  <Target> (262)
Others

>  <Form> (262)
free base

>  <CAS> (262)
22368-21-4

>  <URL> (262)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/01142113392D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (263)
1982

>  <Formula> (263)
C20H24O11

>  <MolWeight> (263)
440.39796

>  <Cat> (263)
S3781

>  <Name> (263)
Ginkgolide C

>  <Synonyms> (263)
BN-52022

>  <Target> (263)
Others

>  <Form> (263)
free base

>  <CAS> (263)
15291-76-6

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

$$$$
Leucovorin Calcium.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (264)
2007

>  <Formula> (264)
C20H31CaN7O12

>  <MolWeight> (264)
601.57784

>  <Cat> (264)
S1236

>  <Name> (264)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (264)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (264)
Others

>  <Form> (264)
Hydrate

>  <CAS> (264)
6035-45-6

>  <URL> (264)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (265)
2008

>  <Formula> (265)
C35H28F3N5O2

>  <MolWeight> (265)
607.6243296

>  <Cat> (265)
S2827

>  <Name> (265)
Torin 1

>  <Synonyms> (265)
N/A 

>  <Target> (265)
mTOR

>  <Form> (265)
Free Base

>  <CAS> (265)
1222998-36-8

>  <URL> (265)
http://www.selleckchem.com/products/torin-1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/01142113392D

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IU1

>  <Synonyms> (270)
N/A

>  <Target> (270)
Proteasome

>  <Form> (270)
Free Base

>  <CAS> (270)
314245-33-5

>  <URL> (270)
http://www.selleckchem.com/products/iu1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/01142113392D

 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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 11 13  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (271)
2040

>  <Formula> (271)
C18H32ClN3O8P2

>  <MolWeight> (271)
515.862502

>  <Cat> (271)
S4157

>  <Name> (271)
Chloroquine Phosphate

>  <Synonyms> (271)
N/A

>  <Target> (271)
Others

>  <Form> (271)
Diphosphate

>  <CAS> (271)
50-63-5

>  <URL> (271)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/01142113392D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  8 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  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> (272)
2047

>  <Formula> (272)
C17H11Cl3N2O3

>  <MolWeight> (272)
397.63984

>  <Cat> (272)
S7135

>  <Name> (272)
LDN-57444

>  <Synonyms> (272)
N/A

>  <Target> (272)
Proteasome

>  <Form> (272)
Free Base

>  <CAS> (272)
668467-91-2

>  <URL> (272)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/01142113392D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    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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  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
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
2063

>  <Formula> (273)
C21H20O8

>  <MolWeight> (273)
400.3787

>  <Cat> (273)
S2254

>  <Name> (273)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (273)
DMEP

>  <Target> (273)
Microtubule Associated

>  <Form> (273)
free base

>  <CAS> (273)
6559-91-7

>  <URL> (273)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/01142113392D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
2081

>  <Formula> (274)
C30H50O5

>  <MolWeight> (274)
490.715

>  <Cat> (274)
S3894

>  <Name> (274)
Cycloastragenol

>  <Synonyms> (274)
Cyclogalegigenin, Astramembrangenin

>  <Target> (274)
telomerase

>  <Form> (274)
free base

>  <CAS> (274)
84605-18-5

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

$$$$
S3895 Sophoridine.cdx
csChFnd80/01142113392D

 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> (275)
2082

>  <Formula> (275)
C15H24N2O

>  <MolWeight> (275)
248.36386

>  <Cat> (275)
S3895

>  <Name> (275)
Sophoridine

>  <Synonyms> (275)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (275)
Others

>  <Form> (275)
free base

>  <CAS> (275)
6882-68-4

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

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/01142113392D

 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> (276)
2085

>  <Formula> (276)
C20H16N2O5

>  <MolWeight> (276)
364.35144

>  <Cat> (276)
S3898

>  <Name> (276)
Hydroxy Camptothecine

>  <Synonyms> (276)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (276)
DNA topoisomerase I

>  <Form> (276)
free base

>  <CAS> (276)
64439-81-2

>  <URL> (276)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/01142113392D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (277)
2091

>  <Formula> (277)
C20H30O3

>  <MolWeight> (277)
318.4504

>  <Cat> (277)
S3905

>  <Name> (277)
Iso-Steviol

>  <Synonyms> (277)
N/A

>  <Target> (277)
Others

>  <Form> (277)
free base

>  <CAS> (277)
27975-19-5

>  <URL> (277)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/01142113392D

 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> (278)
2104

>  <Formula> (278)
C16H12O3

>  <MolWeight> (278)
252.26468

>  <Cat> (278)
S4782

>  <Name> (278)
5-methoxyflavone

>  <Synonyms> (278)
N/A

>  <Target> (278)
DNA polymerase ¦Â

>  <Form> (278)
free base

>  <CAS> (278)
42079-78-7

>  <URL> (278)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4803 Thymidine.cdx
csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (279)
2124

>  <Formula> (279)
C10H14N2O5

>  <MolWeight> (279)
242.22856

>  <Cat> (279)
S4803

>  <Name> (279)
Thymidine

>  <Synonyms> (279)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine

>  <Target> (279)
Others

>  <Form> (279)
free base

>  <CAS> (279)
50-89-5

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

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/01142113392D

 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
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    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 18 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (280)
2173

>  <Formula> (280)
C30H50O5

>  <MolWeight> (280)
490.715

>  <Cat> (280)
S4981

>  <Name> (280)
Cyclogalegenol

>  <Synonyms> (280)
Astramembrangenin, Cyclosieversigenin

>  <Target> (280)
Telomerase

>  <CAS> (280)
78574-94-4

>  <URL> (280)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4990 TBHQ.cdx
csChFnd80/01142113392D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    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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M  END
>  <Mol_ID> (281)
2181

>  <Formula> (281)
C10H14O2

>  <MolWeight> (281)
166.21696

>  <Cat> (281)
S4990

>  <Name> (281)
TBHQ

>  <Synonyms> (281)
Tert-butylhydroquinone

>  <Target> (281)
Nrf2

>  <Form> (281)
free base

>  <CAS> (281)
1948-33-0

>  <URL> (281)
http://selleckchem.com/products/tbhq.html

$$$$
Sodium valproate.cdx
csChFnd80/01142113392D

 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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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  8  2  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (282)
2268

>  <Formula> (282)
C8H15NaO2

>  <MolWeight> (282)
166.19327

>  <Cat> (282)
S1168

>  <Name> (282)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (282)
N/A 

>  <Target> (282)
GABA Receptor, HDAC

>  <CAS> (282)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (282)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
Enrofloxacin.cdx
csChFnd80/01142113392D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (283)
2294

>  <Formula> (283)
C19H22FN3O3

>  <MolWeight> (283)
359.3946832

>  <Cat> (283)
S3059

>  <Name> (283)
Enrofloxacin

>  <Synonyms> (283)
N/A

>  <Target> (283)
Antifection

>  <Form> (283)
Free Base

>  <CAS> (283)
93106-60-6

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

$$$$
NU7026.cdx
csChFnd80/01142113392D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
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 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (284)
2302

>  <Formula> (284)
C17H15NO3

>  <MolWeight> (284)
281.3059

>  <Cat> (284)
S2893

>  <Name> (284)
NU7026

>  <Synonyms> (284)
N/A

>  <Target> (284)
DNA-PK

>  <Form> (284)
Free Base

>  <CAS> (284)
154447-35-5

>  <URL> (284)
http://www.selleckchem.com/products/nu7026.html

$$$$
VE-821.cdx
csChFnd80/01142113392D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (290)
2371

>  <Formula> (290)
C22H22FN3O3

>  <MolWeight> (290)
395.4267832

>  <Cat> (290)
S7029

>  <Name> (290)
AZD2461

>  <Synonyms> (290)
N/A

>  <Target> (290)
PARP

>  <Form> (290)
Free Base

>  <CAS> (290)
1174043-16-3

>  <URL> (290)
https://www.selleckchem.com/products/azd2461.html

$$$$
untitled.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (291)
2376

>  <Formula> (291)
C21H16N6O2S2

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448.52074

>  <Cat> (291)
S1118

>  <Name> (291)
XL147 analogue

>  <Synonyms> (291)
SAR245408

>  <Target> (291)
PI3K 

>  <Form> (291)
Free Base

>  <CAS> (291)
956958-53-5

>  <URL> (291)
http://www.selleckchem.com/products/XL147.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (292)
2378

>  <Formula> (292)
C20H19N5Na2O6

>  <MolWeight> (292)
471.3743

>  <Cat> (292)
S1135

>  <Name> (292)
Pemetrexed

>  <Synonyms> (292)
LY-231514

>  <Target> (292)
DHFR, DNA/RNA Synthesis

>  <Form> (292)
Disodium salt

>  <CAS> (292)
150399-23-8

>  <URL> (292)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (293)
2379

>  <Formula> (293)
C9H12ClF2N3O4

>  <MolWeight> (293)
299.6590864

>  <Cat> (293)
S1149

>  <Name> (293)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (293)
Gemzar

>  <Target> (293)
DNA/RNA Synthesis

>  <Form> (293)
Hydrochloride

>  <CAS> (293)
122111-03-9

>  <URL> (293)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (294)
2380

>  <Formula> (294)
C16H15BrClN5O4S

>  <MolWeight> (294)
488.7434

>  <Cat> (294)
S1205

>  <Name> (294)
PIK-75 

>  <Synonyms> (294)
N/A

>  <Target> (294)
PI3K, DNA-PK

>  <Form> (294)
Hydrochloride

>  <CAS> (294)
372196-77-5

>  <URL> (294)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (295)
2382

>  <Formula> (295)
C55H85N17O25S4

>  <MolWeight> (295)
1512.6223

>  <Cat> (295)
S1214

>  <Name> (295)
Bleomycin sulfate

>  <Synonyms> (295)
Blenoxane

>  <Target> (295)
DNA/RNA Synthesis

>  <Form> (295)
Sulfate

>  <CAS> (295)
9041-93-4

>  <URL> (295)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/01142113392D

 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
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  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  4  1  0  0  0  0
M  END
>  <Mol_ID> (296)
2383

>  <Formula> (296)
C6H12N2O4Pt

>  <MolWeight> (296)
371.24848

>  <Cat> (296)
S1215

>  <Name> (296)
Carboplatin

>  <Synonyms> (296)
Paraplatin

>  <Target> (296)
DNA/RNA Synthesis

>  <Form> (296)
Free Base

>  <CAS> (296)
41575-94-4

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

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/01142113392D

 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> (297)
2384

>  <Formula> (297)
C8H14N2O4Pt

>  <MolWeight> (297)
397.28576

>  <Cat> (297)
S1224

>  <Name> (297)
Oxaliplatin (Eloxatin)

>  <Synonyms> (297)
Eloxatin

>  <Target> (297)
DNA/RNA Synthesis 

>  <Form> (297)
Free Base

>  <CAS> (297)
61825-94-3

>  <URL> (297)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
Camptothecine.cdx
csChFnd80/01142113392D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (298)
2386

>  <Formula> (298)
C20H16N2O4

>  <MolWeight> (298)
348.35204

>  <Cat> (298)
S1288

>  <Name> (298)
Camptothecin

>  <Synonyms> (298)
N/A

>  <Target> (298)
Topoisomerase

>  <Form> (298)
Free Base

>  <CAS> (298)
2114454

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

$$$$
Danofloxacin mesylate.cdx
csChFnd80/01142113392D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (299)
2390

>  <Formula> (299)
C20H24FN3O6S

>  <MolWeight> (299)
453.4844632

>  <Cat> (299)
S3058

>  <Name> (299)
Danofloxacin Mesylate

>  <Synonyms> (299)
N/A

>  <Target> (299)
Antifection

>  <Form> (299)
Mesylate

>  <CAS> (299)
119478-55-6

>  <URL> (299)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/01142113392D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (300)
2392

>  <Formula> (300)
C14H6O8

>  <MolWeight> (300)
302.19264

>  <Cat> (300)
S1327

>  <Name> (300)
Ellagic acid

>  <Synonyms> (300)
N/A

>  <Target> (300)
Topoisomerases

>  <Form> (300)
Free Base

>  <CAS> (300)
476-66-4

>  <URL> (300)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Mizoribine.cdx
csChFnd80/01142113392D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (301)
2400

>  <Formula> (301)
C9H13N3O6

>  <MolWeight> (301)
259.21602

>  <Cat> (301)
S1384

>  <Name> (301)
Mizoribine (Bredinin)

>  <Synonyms> (301)
HE 69

>  <Target> (301)
DNA/RNA Synthesis

>  <Form> (301)
Free Base

>  <CAS> (301)
50924-49-7

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

$$$$
Marbofloxacin.cdx
csChFnd80/01142113392D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (302)
2404

>  <Formula> (302)
C17H19FN4O4

>  <MolWeight> (302)
362.3555632

>  <Cat> (302)
S1464

>  <Name> (302)
Marbofloxacin

>  <Synonyms> (302)
Marbocyl, Zeniquin

>  <Target> (302)
Topoisomerase

>  <Form> (302)
Free Base

>  <CAS> (302)
115550-35-1

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

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/01142113392D

 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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    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (303)
2408

>  <Formula> (303)
C16H18FN3O3

>  <MolWeight> (303)
319.3308232

>  <Cat> (303)
S1509

>  <Name> (303)
Norfloxacin (Norxacin)

>  <Synonyms> (303)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (303)
Others

>  <Form> (303)
Free Base

>  <CAS> (303)
70458-96-7

>  <URL> (303)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/01142113392D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (304)
2409

>  <Formula> (304)
C8H14N3O6P

>  <MolWeight> (304)
279.187021

>  <Cat> (304)
S1516

>  <Name> (304)
Cidofovir (Vistide)

>  <Synonyms> (304)
Vistide

>  <Target> (304)
Others

>  <Form> (304)
Free Base

>  <CAS> (304)
113852-37-2

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

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (305)
2419

>  <Formula> (305)
C9H13N3O5

>  <MolWeight> (305)
243.21662

>  <Cat> (305)
S1648

>  <Name> (305)
Cytarabine

>  <Synonyms> (305)
N/A 

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <CAS> (305)
147-94-4

>  <URL> (305)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/01142113392D

  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
  2  3  1  0  0  0  0
  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> (306)
2426

>  <Formula> (306)
C4H7NaO2

>  <MolWeight> (306)
110.08695

>  <Cat> (306)
S1999

>  <Name> (306)
Sodium butyrate

>  <Synonyms> (306)
Butyric acid sodium salt

>  <Target> (306)
HDAC

>  <Form> (306)
Sodium Salt

>  <CAS> (306)
156-54-7

>  <URL> (306)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/01142113392D

 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
    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
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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4184    4.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 16 11  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> (307)
2449

>  <Formula> (307)
C17H20ClF2N3O3

>  <MolWeight> (307)
387.8088064

>  <Cat> (307)
S2539

>  <Name> (307)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (307)
Maxaquin, Okacyn, Uniquin

>  <Target> (307)
Antifection

>  <Form> (307)
Hydrochloride 

>  <CAS> (307)
98079-52-8

>  <URL> (307)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/01142113392D

 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
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   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (308)
2455

>  <Formula> (308)
C25H19NO3S

>  <MolWeight> (308)
413.48826

>  <Cat> (308)
S2638

>  <Name> (308)
NU7441(KU-57788)

>  <Synonyms> (308)
N/A 

>  <Target> (308)
DNA-PK, PI3K

>  <Form> (308)
Free Base

>  <CAS> (308)
503468-95-9 

>  <URL> (308)
http://www.selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/01142113392D

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  1  4  1  0  0  0  0
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (309)
2457

>  <Formula> (309)
C10H12N10O4S

>  <MolWeight> (309)
368.33188

>  <Cat> (309)
S1982

>  <Name> (309)
Adenine sulfate

>  <Synonyms> (309)
N/A

>  <Target> (309)
DNA/RNA Synthesis

>  <Form> (309)
Sulfate

>  <CAS> (309)
321-30-2

>  <URL> (309)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/01142113392D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (310)
2460

>  <Formula> (310)
C12H20ClN3O

>  <MolWeight> (310)
257.7597

>  <Cat> (310)
S1995

>  <Name> (310)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (310)
N/A 

>  <Target> (310)
DNA/RNA

>  <Form> (310)
Hydrochloride

>  <CAS> (310)
366-70-1

>  <URL> (310)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
CCT137690.cdx
csChFnd80/01142113392D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (311)
2473

>  <Formula> (311)
C26H31BrN8O

>  <MolWeight> (311)
551.48134

>  <Cat> (311)
S2744

>  <Name> (311)
CCT137690

>  <Synonyms> (311)
N/A

>  <Target> (311)
Aurora Kinase

>  <Form> (311)
Free Base

>  <CAS> (311)
1095382-05-0

>  <URL> (311)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/01142113392D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
2474

>  <Formula> (312)
C12H7F2NO3S2

>  <MolWeight> (312)
315.3156864

>  <Cat> (312)
S7133

>  <Name> (312)
P22077

>  <Synonyms> (312)
N/A

>  <Target> (312)
DUB

>  <Form> (312)
Free Base

>  <CAS> (312)
1247819-59-5

>  <URL> (312)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/01142113392D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (313)
2475

>  <Formula> (313)
C7H5N5S2

>  <MolWeight> (313)
223.2781

>  <Cat> (313)
S7130

>  <Name> (313)
PR-619

>  <Synonyms> (313)
N/A

>  <Target> (313)
DUB

>  <Form> (313)
Free Base

>  <CAS> (313)
2645-32-1

>  <URL> (313)
http://www.selleckchem.com/products/pr-619.html

$$$$

csChFnd80/01142113392D

 37 40  0  0  0  0  0  0  0  0999 V2000
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2482

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C26H24N6O4S

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Proflavine Hemisulfate

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N/A

>  <Target> (314)
Antifection

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Sulfate

>  <CAS> (314)
1811-28-5

>  <URL> (314)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

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DBeQ

>  <Synonyms> (315)
N/A

>  <Target> (315)
p97

>  <Form> (315)
Free Base

>  <CAS> (315)
177355-84-9

>  <URL> (315)
http://www.selleckchem.com/products/dbeq.html

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>  <Synonyms> (316)
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1207293-36-4

>  <URL> (316)
http://www.selleckchem.com/products/bi-847325.html

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1609960-30-6

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Nrf2

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64224-21-1

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717824-30-1

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>  <Mol_ID> (323)
2553

>  <Formula> (323)
C22H20N4OS2

>  <MolWeight> (323)
420.5504

>  <Cat> (323)
S7845

>  <Name> (323)
SirReal2

>  <Synonyms> (323)
N/A

>  <Target> (323)
Sirtuin

>  <Form> (323)
Free Base

>  <CAS> (323)
709002-46-0

>  <URL> (323)
http://www.selleck.cn/products/sirreal2.html

$$$$
BAY 1895344.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (324)
2560

>  <Formula> (324)
C20H22ClN7O

>  <MolWeight> (324)
411.88798

>  <Cat> (324)
S8666

>  <Name> (324)
BAY 1895344

>  <Synonyms> (324)
N/A

>  <Target> (324)
ATR

>  <Form> (324)
hydrochloride

>  <CAS> (324)
1876467-74-1(free base)

>  <URL> (324)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (325)
2567

>  <Formula> (325)
C8H16O2

>  <MolWeight> (325)
144.21144

>  <Cat> (325)
S3944

>  <Name> (325)
Valproic acid

>  <Synonyms> (325)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (325)
HDAC1

>  <Form> (325)
free base

>  <CAS> (325)
99-66-1

>  <URL> (325)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
WT161.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (326)
2597

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C27H30N4O3

>  <MolWeight> (326)
458.5521

>  <Cat> (326)
S8495

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WT161

>  <Synonyms> (326)
N/A

>  <Target> (326)
HDAC1,2,6

>  <Form> (326)
free base

>  <CAS> (326)
1206731-57-8

>  <URL> (326)
http://www.selleckchem.com/products/wt161.html

$$$$
192441-08-0.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (327)
2608

>  <Formula> (327)
C10H8BrN5OS

>  <MolWeight> (327)
326.17242

>  <Cat> (327)
S8056

>  <Name> (327)
Lomeguatrib

>  <Synonyms> (327)
PaTrin-2

>  <Target> (327)
DNA Methyltransferase

>  <Form> (327)
Free Base

>  <CAS> (327)
192441-08-0

>  <URL> (327)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
GW501516.cds
csChFnd80/01142113392D

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   18.6764    4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (328)
2615

>  <Formula> (328)
C21H18F3NO3S2

>  <MolWeight> (328)
453.4977296

>  <Cat> (328)
S5615

>  <Name> (328)
GW501516

>  <Synonyms> (328)
N/A

>  <Target> (328)
PPAR¦Ä

>  <Form> (328)
free base

>  <CAS> (328)
317318-70-0

>  <URL> (328)
http://selleckchem.com/products/.html

$$$$
brefeldin A.cdx
csChFnd80/01142113392D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 16 12  1  0  0  0  0
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M  END
>  <Mol_ID> (329)
2619

>  <Formula> (329)
C16H24O4

>  <MolWeight> (329)
280.35936

>  <Cat> (329)
S7046

>  <Name> (329)
Brefeldin A 

>  <Synonyms> (329)
BFA

>  <Target> (329)
ATPase

>  <Form> (329)
Free Base

>  <CAS> (329)
20350-15-6

>  <URL> (329)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/01142113392D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
2625

>  <Formula> (330)
C16H10BrN3O2

>  <MolWeight> (330)
356.1735

>  <Cat> (330)
S7198

>  <Name> (330)
BIO

>  <Synonyms> (330)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (330)
GSK-3

>  <Form> (330)
Free Base

>  <CAS> (330)
667463-62-9

>  <URL> (330)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/01142113392D

 29 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (331)
2626

>  <Formula> (331)
C18H19Na2O8P

>  <MolWeight> (331)
440.291961

>  <Cat> (331)
S7204

>  <Name> (331)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (331)
N/A

>  <Target> (331)
Microtubule Associated

>  <Form> (331)
Disodium salt

>  <CAS> (331)
168555-66-6

>  <URL> (331)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
RGFP966.cdx
csChFnd80/01142113392D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (332)
2630

>  <Formula> (332)
C21H19FN4O

>  <MolWeight> (332)
362.4001632

>  <Cat> (332)
S7229

>  <Name> (332)
RGFP966

>  <Synonyms> (332)
N/A

>  <Target> (332)
HDAC

>  <Form> (332)
Free Base

>  <CAS> (332)
1396841-57-8

>  <URL> (332)
http://www.selleckchem.com/products/rgfp966.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/01142113392D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    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> (333)
2633

>  <Formula> (333)
C15H14O3

>  <MolWeight> (333)
242.26986

>  <Cat> (333)
S7261

>  <Name> (333)
Beta-Lapachone

>  <Synonyms> (333)
¦Â-Lapachone, ARQ-501

>  <Target> (333)
Topoisomerase

>  <Form> (333)
Free Base

>  <CAS> (333)
4707-32-8

>  <URL> (333)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/01142113392D

 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
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    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
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    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
 12 13  1  0  0  0  0
 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> (334)
2639

>  <Formula> (334)
C14H11Cl3N2O3

>  <MolWeight> (334)
361.60774

>  <Cat> (334)
S8077

>  <Name> (334)
RI-1

>  <Synonyms> (334)
RAD51 inhibitor 1

>  <Target> (334)
Others

>  <Form> (334)
Free Base

>  <CAS> (334)
415713-60-9

>  <URL> (334)
http://www.selleckchem.com/products/ri-1.html

$$$$
SRPIN340.cdx
csChFnd80/01142113392D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  3  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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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> (335)
2645

>  <Formula> (335)
C18H18F3N3O

>  <MolWeight> (335)
349.3502296

>  <Cat> (335)
S7270

>  <Name> (335)
SRPIN340

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
Free Base

>  <CAS> (335)
218156-96-8

>  <URL> (335)
http://www.selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/01142113392D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 18 21  1  0  0  0  0
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 24 19  1  0  0  0  0
 11 25  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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (336)
2646

>  <Formula> (336)
C30H22N4O2

>  <MolWeight> (336)
470.52128

>  <Cat> (336)
S8050

>  <Name> (336)
ETP-46464

>  <Synonyms> (336)
N/A

>  <Target> (336)
mTOR

>  <Form> (336)
Free Base

>  <CAS> (336)
1345675-02-6

>  <URL> (336)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/01142113392D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (337)
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Carbenoxolone disodiuM

>  <Synonyms> (337)
N/A

>  <Target> (337)
Others

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disodiuM

>  <CAS> (337)
7421-40-1

>  <URL> (337)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/01142113392D

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cinoxacin

>  <Synonyms> (338)
N/A

>  <Target> (338)
Others

>  <Form> (338)
Free Base

>  <CAS> (338)
28657-80-9

>  <URL> (338)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
TAK-632.cdx
csChFnd80/01142113392D

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C27H18F4N4O3S

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TAK-632

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N/A

>  <Target> (339)
Raf

>  <Form> (339)
Free Base

>  <CAS> (339)
1228591-30-7

>  <URL> (339)
http://www.selleckchem.com/products/tak-632.html

$$$$
GSK2606414.cdx
csChFnd80/01142113392D

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GSK2606414

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N/A

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PERK

>  <Form> (340)
Free Base

>  <CAS> (340)
1337531-36-8

>  <URL> (340)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
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C22H18N6

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Rilpivirine

>  <Synonyms> (341)
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>  <Form> (341)
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>  <CAS> (341)
500287-72-9

>  <URL> (341)
http://www.selleckchem.com/products/rilpivirine.html

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RG2833 (RGFP109)

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HDAC

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Free Base

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1215493-56-3

>  <URL> (342)
http://www.selleckchem.com/products/rg2833-rgfp109.html

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p97

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Free Base

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1418013-75-8

>  <URL> (343)
http://www.selleckchem.com/products/nms-873.html

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N/A

>  <Target> (350)
CDK

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Free Base

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1211441-98-3

>  <URL> (350)
http://www.selleckchem.com/products/lee011.html

$$$$
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csChFnd80/01142113392D

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C19H19N3O2

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ME0328

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N/A

>  <Target> (351)
PARP

>  <Form> (351)
Free Base

>  <CAS> (351)
1445251-22-8

>  <URL> (351)
http://www.selleckchem.com/products/me0328.html

$$$$
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csChFnd80/01142113392D

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>  <Formula> (352)
C23H21IN2O3

>  <MolWeight> (352)
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CW069

>  <Synonyms> (352)
N/A

>  <Target> (352)
Microtubule Associated

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/cw069.html

$$$$
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2768

>  <Formula> (353)
C17H13Br2N5OS

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>  <Name> (353)
PTC-209

>  <Synonyms> (353)
N/A

>  <Target> (353)
Others

>  <Form> (353)
Free Base

>  <CAS> (353)
315704-66-6

>  <URL> (353)
http://www.selleckchem.com/products/ptc-209.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/01142113392D

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Triapine

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>  <Target> (354)
DNA/RNA Synthesis

>  <Form> (354)
Free Base

>  <CAS> (354)
236392-56-6

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

$$$$
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csChFnd80/01142113392D

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DNA/RNA Synthesis

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6960-45-8

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328998-25-0

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http://www.selleckchem.com/products/4e1rcat.html

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Nexturastat A

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Free Base

>  <CAS> (357)
1403783-31-2

>  <URL> (357)
http://www.selleckchem.com/products/nexturastat-a.html

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>  <URL> (358)
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838818-26-1

>  <URL> (359)
http://www.selleckchem.com/products/wiki4.html

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PTC-209 HBr

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>  <Target> (360)
Others

>  <Form> (360)
Free Base

>  <CAS> (360)
1217022-63-3

>  <URL> (360)
http://www.selleckchem.com/products/ptc-209-hbr.html

$$$$
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C18H18N4O3S

>  <MolWeight> (361)
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LDC000067

>  <Synonyms> (361)
LDC067

>  <Target> (361)
CDK

>  <Form> (361)
Free Base

>  <CAS> (361)
1073485-20-7

>  <URL> (361)
http://www.selleckchem.com/products/ldc000067.html

$$$$
FH535.cdx
csChFnd80/01142113392D

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Wnt/beta-catenin

>  <Form> (362)
Free Base

>  <CAS> (362)
108409-83-2

>  <URL> (362)
http://www.selleckchem.com/products/fh535.html

$$$$
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>  <Formula> (363)
C22H31Cl2N7O5

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>  <Cat> (363)
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>  <Name> (363)
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>  <Target> (363)
Antifection

>  <Form> (363)
Dihydrochloride

>  <CAS> (363)
58-58-2

>  <URL> (363)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (364)
2850

>  <Formula> (364)
C25H21F3N4O3S

>  <MolWeight> (364)
514.5194496

>  <Cat> (364)
S7324

>  <Name> (364)
TMP269

>  <Synonyms> (364)
N/A

>  <Target> (364)
HDAC

>  <Form> (364)
Free Base

>  <CAS> (364)
1314890-29-3

>  <URL> (364)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (365)
2851

>  <Formula> (365)
C18H18N4O3S2

>  <MolWeight> (365)
402.49052

>  <Cat> (365)
S7546

>  <Name> (365)
Pritelivir (BAY 57-1293)

>  <Synonyms> (365)
N/A

>  <Target> (365)
DNA/RNA Synthesis

>  <Form> (365)
Free Base

>  <CAS> (365)
348086-71-5

>  <URL> (365)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/01142113392D

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>  <Mol_ID> (366)
2877

>  <Formula> (366)
C20H18FN5O2

>  <MolWeight> (366)
379.3876232

>  <Cat> (366)
S7097

>  <Name> (366)
HSP990 (NVP-HSP990)

>  <Synonyms> (366)
N/A

>  <Target> (366)
HSP (e.g. HSP90)

>  <Form> (366)
Free Base

>  <CAS> (366)
934343-74-5

>  <URL> (366)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (367)
2882

>  <Formula> (367)
C15H22N2O3

>  <MolWeight> (367)
278.34678

>  <Cat> (367)
S7595

>  <Name> (367)
Santacruzamate A (CAY10683)

>  <Synonyms> (367)
N/A

>  <Target> (367)
HDAC

>  <Form> (367)
Free Base

>  <CAS> (367)
1477949-42-0

>  <URL> (367)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
NMS-P937.cdx
csChFnd80/01142113392D

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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 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  7  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 17  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (368)
2884

>  <Formula> (368)
C24H27F3N8O3

>  <MolWeight> (368)
532.5181896

>  <Cat> (368)
S7255

>  <Name> (368)
NMS-P937 (NMS1286937)

>  <Synonyms> (368)
N/A

>  <Target> (368)
PLK

>  <Form> (368)
Free Base

>  <CAS> (368)
1034616-18-6

>  <URL> (368)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Tasquinimod .cdx
csChFnd80/01142113392D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2898

>  <Formula> (369)
C20H17F3N2O4

>  <MolWeight> (369)
406.3551896

>  <Cat> (369)
S7617

>  <Name> (369)
Tasquinimod

>  <Synonyms> (369)
ABR-215050

>  <Target> (369)
HDAC

>  <Form> (369)
Free Base

>  <CAS> (369)
254964-60-8

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

$$$$
AGK 2.cdx
csChFnd80/01142113392D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (370)
2899

>  <Formula> (370)
C23H13Cl2N3O2

>  <MolWeight> (370)
434.27422

>  <Cat> (370)
S7577

>  <Name> (370)
AGK2

>  <Synonyms> (370)
N/A

>  <Target> (370)
Sirtuin

>  <Form> (370)
Free Base

>  <CAS> (370)
304896-28-4

>  <URL> (370)
http://www.selleckchem.com/products/agk2.html

$$$$
Splitomicin.cdx
csChFnd80/01142113392D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (371)
2905

>  <Formula> (371)
C13H10O2

>  <MolWeight> (371)
198.2173

>  <Cat> (371)
S7593

>  <Name> (371)
Splitomicin

>  <Synonyms> (371)
N/A

>  <Target> (371)
Sirtuin

>  <Form> (371)
Free Base

>  <CAS> (371)
1384339

>  <URL> (371)
http://www.selleckchem.com/products/splitomicin.html

$$$$
URMC-099.cdx
csChFnd80/01142113392D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 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> (372)
2907

>  <Formula> (372)
C27H27N5

>  <MolWeight> (372)
421.53678

>  <Cat> (372)
S7343

>  <Name> (372)
URMC-099

>  <Synonyms> (372)
N/A

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <CAS> (372)
1229582-33-5

>  <URL> (372)
http://www.selleckchem.com/products/urmc-099.html

$$$$
Remodelin.cdx
csChFnd80/01142113392D

 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
    6.1263    1.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    4.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.7187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    6.3406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  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  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (373)
2912

>  <Formula> (373)
C15H15BrN4S

>  <MolWeight> (373)
363.2754

>  <Cat> (373)
S7641

>  <Name> (373)
Remodelin

>  <Synonyms> (373)
N/A

>  <Target> (373)
Histone Acetyltransferase

>  <Form> (373)
hydrochloride salt

>  <CAS> (373)
1622921-15-6

>  <URL> (373)
http://www.selleckchem.com/products/remodelin.html

$$$$
Nedaplatin.cdx
csChFnd80/01142113392D
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> (374)
2918

>  <Formula> (374)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (374)
269.11348

>  <Cat> (374)
S1826

>  <Name> (374)
Nedaplatin

>  <Synonyms> (374)
N/A

>  <Target> (374)
DNA/RNA Synthesis

>  <Form> (374)
Free Base

>  <CAS> (374)
95734-82-0

>  <URL> (374)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
PJ34.cdx
csChFnd80/01142113392D

 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    5.8142    4.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   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
   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> (375)
2923

>  <Formula> (375)
C17H18ClN3O2

>  <MolWeight> (375)
331.79672

>  <Cat> (375)
S7300

>  <Name> (375)
PJ34 hcl

>  <Synonyms> (375)
N/A

>  <Target> (375)
PARP

>  <Form> (375)
Hydrochloride

>  <CAS> (375)
344458-15-7

>  <URL> (375)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/01142113392D

 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
    4.8497    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (376)
2927

>  <Formula> (376)
C17H27ClN8O5

>  <MolWeight> (376)
458.89988

>  <Cat> (376)
S7419

>  <Name> (376)
Blasticidin S HCl

>  <Synonyms> (376)
Blasticidine S HCl

>  <Target> (376)
DNA/RNA Synthesis

>  <Form> (376)
hydrochloride salt

>  <CAS> (376)
589205

>  <URL> (376)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/01142113392D

 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
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (377)
2933

>  <Formula> (377)
C18H28ClN3O5S

>  <MolWeight> (377)
433.95002

>  <Cat> (377)
S4430

>  <Name> (377)
Hydroxychloroquine Sulfate

>  <Synonyms> (377)
N/A

>  <Target> (377)
Autophagy

>  <Form> (377)
Sulfate

>  <CAS> (377)
747-36-4

>  <URL> (377)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
DTP3.cdx
csChFnd80/01142113392D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  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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>  <Target> (378)
JNK

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Free Base

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no

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http://www.selleckchem.com/products/dtp3.html

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YK-4-279.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (379)
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C17H13Cl2NO4

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YK-4-279

>  <Synonyms> (379)
N/A

>  <Target> (379)
DNA/RNA Synthesis

>  <Form> (379)
Free Base

>  <CAS> (379)
1037184-44-3

>  <URL> (379)
http://www.selleckchem.com/products/yk-4-279.html

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Reversine.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (380)
2952

>  <Formula> (380)
C21H27N7O

>  <MolWeight> (380)
393.48538

>  <Cat> (380)
S7588

>  <Name> (380)
Reversine

>  <Synonyms> (380)
N/A

>  <Target> (380)
Adenosine Receptor

>  <Form> (380)
Free Base

>  <CAS> (380)
656820-32-5

>  <URL> (380)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (381)
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>  <MolWeight> (381)
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N/A

>  <Target> (381)
HDAC

>  <Form> (381)
Free Base

>  <CAS> (381)
1045792-66-2

>  <URL> (381)
http://www.selleckchem.com/products/cay10603.html

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CDK

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377090-84-1

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http://www.selleckchem.com/products/su9516.html

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1418033-25-6

>  <URL> (383)
http://www.selleckchem.com/products/lmk-235.html

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>  <Formula> (384)
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>  <Target> (384)
DNA/RNA Synthesis

>  <Form> (384)
Free Base

>  <CAS> (384)
896705-16-1

>  <URL> (384)
http://www.selleckchem.com/products/bmh-21.html

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1429651-50-2

>  <URL> (385)
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>  <Target> (386)
HDAC

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910462-43-0

>  <URL> (386)
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C13H12Cl2N4

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TH588

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>  <Target> (387)
MTH1

>  <Form> (387)
Free Base

>  <CAS> (387)
1609960-31-7

>  <URL> (387)
http://www.selleckchem.com/products/th588.html

$$$$
PI-3065.cdx
csChFnd80/01142113392D

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2974

>  <Formula> (388)
C27H31FN6OS

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506.6380432

>  <Cat> (388)
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PI-3065

>  <Synonyms> (388)
N/A

>  <Target> (388)
PI3K

>  <Form> (388)
Free Base

>  <CAS> (388)
955977-50-1

>  <URL> (388)
http://www.selleckchem.com/products/pi-3065.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (389)
2978

>  <Formula> (389)
C24H28Cl2N2O4

>  <MolWeight> (389)
479.39612

>  <Cat> (389)
S7720

>  <Name> (389)
SBE 13 HCl

>  <Synonyms> (389)
N/A

>  <Target> (389)
PLK

>  <Form> (389)
Hydrochloride

>  <CAS> (389)
1052532-15-6

>  <URL> (389)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
LFM-A13.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (390)
2982

>  <Formula> (390)
C11H8Br2N2O2

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>  <Cat> (390)
S7734

>  <Name> (390)
LFM-A13

>  <Synonyms> (390)
N/A

>  <Target> (390)
BTK

>  <Form> (390)
Free Base

>  <CAS> (390)
244240-24-2

>  <URL> (390)
http://www.selleckchem.com/products/lfm-a13.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/01142113392D

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5/2H2O
M  END
>  <Mol_ID> (391)
3003

>  <Formula> (391)
C20H19N5Na2O6R

>  <MolWeight> (391)
471.3743

>  <Cat> (391)
S7785

>  <Name> (391)
Pemetrexed Disodium Hydrate

>  <Synonyms> (391)
LY-231514 Disodium Hydrate

>  <Target> (391)
DHFR

>  <Form> (391)
Disodium Hydrate

>  <CAS> (391)
357166-30-4

>  <URL> (391)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (392)
3012

>  <Formula> (392)
C24H30ClN7O2

>  <MolWeight> (392)
483.9937

>  <Cat> (392)
S1116

>  <Name> (392)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (392)
N/A

>  <Target> (392)
CDK

>  <Form> (392)
Hydrochloride

>  <CAS> (392)
827022-32-2, 571190-30-2 (free base)

>  <URL> (392)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (393)
3013

>  <Formula> (393)
C26H35N7O6S

>  <MolWeight> (393)
573.6644

>  <Cat> (393)
S1579

>  <Name> (393)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (393)
N/A

>  <Target> (393)
CDK

>  <Form> (393)
Isethionate

>  <CAS> (393)
827022-33-3, 571190-30-2(free base)

>  <URL> (393)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (394)
3014

>  <Formula> (394)
C21H22Cl2FN5O

>  <MolWeight> (394)
450.3366832

>  <Cat> (394)
S7505

>  <Name> (394)
(S)-crizotinib

>  <Synonyms> (394)
N/A

>  <Target> (394)
MTH1

>  <Form> (394)
Free Base

>  <CAS> (394)
1374356-45-2

>  <URL> (394)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/01142113392D

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3019

>  <Formula> (395)
C18H20O5

>  <MolWeight> (395)
316.3484

>  <Cat> (395)
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>  <Name> (395)
Combretastatin A4

>  <Synonyms> (395)
N/A

>  <Target> (395)
Microtubule Associated

>  <Form> (395)
Free Base

>  <CAS> (395)
117048-59-6

>  <URL> (395)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (396)
3020

>  <Formula> (396)
C26H24N6O2S2

>  <MolWeight> (396)
516.63776

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>  <Name> (396)
SRT2104 (GSK2245840)

>  <Synonyms> (396)
N/A

>  <Target> (396)
Sirtuin

>  <Form> (396)
Free Base

>  <CAS> (396)
1093403-33-8

>  <URL> (396)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Ro-3306.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (397)
3021

>  <Formula> (397)
C18H13N3OS2

>  <MolWeight> (397)
351.44532

>  <Cat> (397)
S7747

>  <Name> (397)
Ro-3306

>  <Synonyms> (397)
N/A

>  <Target> (397)
CDK

>  <Form> (397)
Free Base

>  <CAS> (397)
872573-93-8

>  <URL> (397)
http://www.selleckchem.com/products/ro-3306.html

$$$$
BRD73954.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (398)
3022

>  <Formula> (398)
C16H16N2O3

>  <MolWeight> (398)
284.30984

>  <Cat> (398)
S7726

>  <Name> (398)
BRD73954

>  <Synonyms> (398)
N/A

>  <Target> (398)
HDAC

>  <Form> (398)
Free Base

>  <CAS> (398)
1440209-96-0

>  <URL> (398)
http://www.selleckchem.com/products/brd73954.html

$$$$
Purvalanol A.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (399)
3032

>  <Formula> (399)
C19H25ClN6O

>  <MolWeight> (399)
388.8944

>  <Cat> (399)
S7793

>  <Name> (399)
Purvalanol A

>  <Synonyms> (399)
N/A

>  <Target> (399)
CDK

>  <Form> (399)
Free Base

>  <CAS> (399)
212844-53-6

>  <URL> (399)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
NU1025.cdx
csChFnd80/01142113392D

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Anisomycin.cdx
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Flagecidin 

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JNK

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22862-76-6

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

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KNK437.cdx
csChFnd80/01142113392D

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218924-25-5

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http://www.selleckchem.com/products/knk437.html

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D 4476.cdx
csChFnd80/01142113392D

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C23H18N4O3

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D 4476

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N/A

>  <Target> (403)
Others

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Free Base

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301836-43-1

>  <URL> (403)
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AT7519 HCl.cdx
csChFnd80/01142113392D

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C16H18Cl3N5O2

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AT7519 HCl

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CDK

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>  <CAS> (404)
902135-91-5

>  <URL> (404)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Pyridostatin.cdx
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>  <Mol_ID> (405)
3049

>  <Formula> (405)
C33H33F3N8O7

>  <MolWeight> (405)
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>  <Cat> (405)
S7444

>  <Name> (405)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (405)
N/A

>  <Target> (405)
DNA/RNA Synthesis

>  <Form> (405)
trifluoroacetat

>  <CAS> (405)
1085412-37-8

>  <URL> (405)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
BG45.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (406)
3052

>  <Formula> (406)
C11H10N4O

>  <MolWeight> (406)
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S7689

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BG45

>  <Synonyms> (406)
N/A

>  <Target> (406)
HDAC

>  <Form> (406)
Free Base

>  <CAS> (406)
926259-99-6

>  <URL> (406)
http://www.selleckchem.com/products/bg45.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (407)
3057

>  <Formula> (407)
C21H29N6O5P

>  <MolWeight> (407)
476.465921

>  <Cat> (407)
S7856

>  <Name> (407)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (407)
N/A

>  <Target> (407)
Reverse Transcriptase

>  <Form> (407)
Free Base

>  <CAS> (407)
379270-37-8

>  <URL> (407)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
E3330.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (408)
3061

>  <Formula> (408)
C21H30O6

>  <MolWeight> (408)
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S7445

>  <Name> (408)
E3330

>  <Synonyms> (408)
N/A

>  <Target> (408)
DNA/RNA Synthesis

>  <Form> (408)
Free Base

>  <CAS> (408)
136164-66-4

>  <URL> (408)
http://www.selleckchem.com/products/e3330.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (409)
3065

>  <Formula> (409)
C5H4FN3O2

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Favipiravir (T-705)

>  <Synonyms> (409)
N/A

>  <Target> (409)
DNA/RNA Synthesis

>  <Form> (409)
Free Base

>  <CAS> (409)
259793-96-9

>  <URL> (409)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
6-Thio-dG.cdx
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M  END
>  <Mol_ID> (410)
3081

>  <Formula> (410)
C10H13N5O3S

>  <MolWeight> (410)
283.30692

>  <Cat> (410)
S7757

>  <Name> (410)
6-Thio-dG

>  <Synonyms> (410)
N/A

>  <Target> (410)
DNA/RNA Synthesis

>  <Form> (410)
Free Base

>  <CAS> (410)
789-61-7

>  <URL> (410)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
CB-5083.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (411)
3095

>  <Formula> (411)
C24H23N5O2

>  <MolWeight> (411)
413.47172

>  <Cat> (411)
S8101

>  <Name> (411)
CB-5083

>  <Synonyms> (411)
N/A

>  <Target> (411)
ATPase

>  <Form> (411)
Free Base

>  <CAS> (411)
1542705-92-9

>  <URL> (411)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Mitomycin C.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (412)
3103

>  <Formula> (412)
C15H18N4O5

>  <MolWeight> (412)
334.32722

>  <Cat> (412)
S8146

>  <Name> (412)
Mitomycin C

>  <Synonyms> (412)
N/A
N/A
N/A

>  <Target> (412)
DNA/RNA Synthesis

>  <Form> (412)
Free Base

>  <CAS> (412)
18451

>  <URL> (412)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
NVP-TNKS656.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (413)
3105

>  <Formula> (413)
C27H34N4O5

>  <MolWeight> (413)
494.58266

>  <Cat> (413)
S7238

>  <Name> (413)
NVP-TNKS656

>  <Synonyms> (413)
N/A

>  <Target> (413)
PARP

>  <Form> (413)
Free Base

>  <CAS> (413)
1419949-20-4

>  <URL> (413)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (419)
3147

>  <Formula> (419)
C16H11BrN2O

>  <MolWeight> (419)
327.17534

>  <Cat> (419)
S7917

>  <Name> (419)
Kenpaullone

>  <Synonyms> (419)
N/A

>  <Target> (419)
CDK

>  <Form> (419)
Free Base

>  <CAS> (419)
142273-20-9

>  <URL> (419)
http://www.selleckchem.com/products/kenpaullone.html

$$$$
Halofuginone.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (420)
3158

>  <Formula> (420)
C16H17BrClN3O3

>  <MolWeight> (420)
414.68148

>  <Cat> (420)
S8144

>  <Name> (420)
Halofuginone

>  <Synonyms> (420)
N/A

>  <Target> (420)
Others

>  <Form> (420)
Free Base

>  <CAS> (420)
55837-20-2

>  <URL> (420)
http://www.selleckchem.com/products/halofuginone.html

$$$$
ML264.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (421)
3166

>  <Formula> (421)
C17H21ClN2O4S

>  <MolWeight> (421)
384.87764

>  <Cat> (421)
S8196

>  <Name> (421)
ML264

>  <Synonyms> (421)
CID-51003603

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <CAS> (421)
1550008-55-3

>  <URL> (421)
http://www.selleckchem.com/products/ml264.html

$$$$
CB1954.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (422)
3168

>  <Formula> (422)
C9H8N4O5

>  <MolWeight> (422)
252.18362

>  <Cat> (422)
S7829

>  <Name> (422)
CB1954

>  <Synonyms> (422)
Tretazicar

>  <Target> (422)
Others

>  <Form> (422)
Free Base

>  <CAS> (422)
21919-05-1

>  <URL> (422)
http://www.selleckchem.com/products/cb1954.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/01142113392D

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M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (423)
3176

>  <Formula> (423)
C26H29NO2

>  <MolWeight> (423)
387.51396

>  <Cat> (423)
S7827

>  <Name> (423)
4-Hydroxytamoxifen

>  <Synonyms> (423)
Afimoxifene

>  <Target> (423)
Estrogen/progestogen Receptor

>  <Form> (423)
Free Base

>  <CAS> (423)
68392-35-8

>  <URL> (423)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
SCR7.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (424)
3182

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C18H12N4OS

>  <MolWeight> (424)
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S7742

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SCR7

>  <Synonyms> (424)
N/A

>  <Target> (424)
DNA/RNA Synthesis

>  <Form> (424)
Free Base

>  <CAS> (424)
14892-97-8

>  <URL> (424)
http://www.selleckchem.com/products/scr7.html

$$$$
SBI-0640756.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (425)
3185

>  <Formula> (425)
C23H14ClFN2O2

>  <MolWeight> (425)
404.8208632

>  <Cat> (425)
S8181

>  <Name> (425)
SBI-0640756

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
Free Base

>  <CAS> (425)
N/A

>  <URL> (425)
http://www.selleckchem.com/products/sbi-0640756.html

$$$$
IC261.cdx
csChFnd80/01142113392D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (426)
3194

>  <Formula> (426)
C18H17NO4

>  <MolWeight> (426)
311.33188

>  <Cat> (426)
S8237

>  <Name> (426)
IC261

>  <Synonyms> (426)
SU-5607

>  <Target> (426)
Casein Kinase

>  <Form> (426)
Free Base

>  <CAS> (426)
186611-52-9

>  <URL> (426)
http://www.selleckchem.com/products/ic261.html

$$$$
Tubercidin.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (427)
3214

>  <Formula> (427)
C11H14N4O4

>  <MolWeight> (427)
266.25326

>  <Cat> (427)
S8095

>  <Name> (427)
Tubercidin

>  <Synonyms> (427)
7-deaza-adenosine

>  <Target> (427)
DNA/RNA Synthesis

>  <Form> (427)
Free Base

>  <CAS> (427)
69-33-0

>  <URL> (427)
http://www.selleckchem.com/products/tubercidin.html

$$$$
L755507.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (428)
3215

>  <Formula> (428)
C30H40N4O6S

>  <MolWeight> (428)
584.7268

>  <Cat> (428)
S7974

>  <Name> (428)
L755507

>  <Synonyms> (428)
N/A

>  <Target> (428)
Adrenergic Receptor

>  <Form> (428)
Free Base

>  <CAS> (428)
159182-43-1

>  <URL> (428)
http://www.selleckchem.com/products/l755507.html

$$$$
S4605 Folic acid.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (429)
3217

>  <Formula> (429)
C19H19N7O6

>  <MolWeight> (429)
441.39746

>  <Cat> (429)
S4605

>  <Name> (429)
Folic acid

>  <Synonyms> (429)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (429)
Vitamin

>  <Form> (429)
Free Base

>  <CAS> (429)
59-30-3

>  <URL> (429)
http://www.selleckchem.com/products/folic-acid.html

$$$$
RS-1.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (430)
3226

>  <Formula> (430)
C20H16Br2N2O3S

>  <MolWeight> (430)
524.22564

>  <Cat> (430)
S8234

>  <Name> (430)
RS-1

>  <Synonyms> (430)
N/A

>  <Target> (430)
Others

>  <Form> (430)
Free Base

>  <CAS> (430)
312756-74-4

>  <URL> (430)
http://www.selleckchem.com/products/rs-1.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (431)
3239

>  <Formula> (431)
C26H28N4O4S

>  <MolWeight> (431)
492.58992

>  <Cat> (431)
S7625

>  <Name> (431)
MK-4827(Niraparib) tosylate

>  <Synonyms> (431)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (431)
PARP

>  <Form> (431)
4-?methylbenzen

>  <CAS> (431)
1038915-73-9

>  <URL> (431)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (432)
3241

>  <Formula> (432)
C13H7Cl2N3O

>  <MolWeight> (432)
292.12018

>  <Cat> (432)
S8323

>  <Name> (432)
ITSA-1 (ITSA1)

>  <Synonyms> (432)
N/A

>  <Target> (432)
HDAC

>  <Form> (432)
Free Base

>  <CAS> (432)
200626-61-5

>  <URL> (432)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (433)
3243

>  <Formula> (433)
C23H26N4O3

>  <MolWeight> (433)
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>  <Cat> (433)
S8322

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LY3023414

>  <Synonyms> (433)
GTPL8918

>  <Target> (433)
Akt

>  <Form> (433)
Free Base

>  <CAS> (433)
1386874-06-1

>  <URL> (433)
http://www.selleckchem.com/products/ly3023414.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (434)
3253

>  <Formula> (434)
C11H11N3O3S

>  <MolWeight> (434)
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>  <Cat> (434)
S8326

>  <Name> (434)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (434)
N/A

>  <Target> (434)
DNA/RNA Synthesis

>  <Form> (434)
Free Base

>  <CAS> (434)
482333-74-4

>  <URL> (434)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
Melphalan.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (435)
3259

>  <Formula> (435)
C13H18Cl2N2O2

>  <MolWeight> (435)
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>  <Cat> (435)
S8266

>  <Name> (435)
Melphalan

>  <Synonyms> (435)
Alkeran, Sarcolysin, L-PAM

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <CAS> (435)
148-82-3

>  <URL> (435)
http://www.selleckchem.com/products/melphalan.html

$$$$
RK-33.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (436)
3275

>  <Formula> (436)
C23H20N6O3

>  <MolWeight> (436)
428.4433

>  <Cat> (436)
S8246

>  <Name> (436)
RK-33

>  <Synonyms> (436)
N/A

>  <Target> (436)
DNA/RNA Synthesis

>  <Form> (436)
Free Base

>  <CAS> (436)
1070773-09-9

>  <URL> (436)
http://www.selleckchem.com/products/rk-33.html

$$$$
CeMMEC13.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (437)
3278

>  <Formula> (437)
C19H16N2O4

>  <MolWeight> (437)
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>  <Cat> (437)
S8329

>  <Name> (437)
CeMMEC13

>  <Synonyms> (437)
N/A

>  <Target> (437)
Others

>  <Form> (437)
Free Base

>  <CAS> (437)
1790895-25-8

>  <URL> (437)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/01142113392D

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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597    4.5150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597    5.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722    3.8150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  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 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 24  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (438)
3279

>  <Formula> (438)
C23H20F2N2O4S

>  <MolWeight> (438)
458.4777064

>  <Cat> (438)
S8118

>  <Name> (438)
RHPS 4 methosulfate

>  <Synonyms> (438)
NSC714187

>  <Target> (438)
Telomerase

>  <Form> (438)
methyl sulfate

>  <CAS> (438)
390362-78-4

>  <URL> (438)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/01142113392D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   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
    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
    3.6373    1.4000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   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
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    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 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 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 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (439)
3293

>  <Formula> (439)
C18H20ClN5O4S

>  <MolWeight> (439)
437.9005

>  <Cat> (439)
S7518

>  <Name> (439)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (439)
N/A

>  <Target> (439)
Topoisomerase

>  <Form> (439)
hydrochloride

>  <CAS> (439)
175519-16-1

>  <URL> (439)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$

csChFnd80/01142113392D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5509    2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    4.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1260    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9049    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633    4.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9720    4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  7  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 18 11  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 22  1  0  0  0  0
 24 15  2  0  0  0  0
 23 16  1  0  0  0  0
 17 19  1  0  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (440)
3313

>  <Formula> (440)
C20H25N3O2

>  <MolWeight> (440)
339.4314

>  <Cat> (440)
S1073

>  <Name> (440)
BML210/CAY10433

>  <Synonyms> (440)
N/A

>  <Target> (440)
HDAC

>  <Form> (440)
Free Base

>  <CAS> (440)
537034-17-6

>  <URL> (440)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
Rbin-1.cdx
csChFnd80/01142113392D

 18 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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    2.9716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    0.8527    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  5  1  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (441)
3315

>  <Formula> (441)
C13H12N4S

>  <MolWeight> (441)
256.32618

>  <Cat> (441)
S8376

>  <Name> (441)
Rbin-1

>  <Synonyms> (441)
ribozinoindole-1

>  <Target> (441)
DNA/RNA Synthesis

>  <Form> (441)
Free Base

>  <CAS> (441)
328023-11-6

>  <URL> (441)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/01142113392D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.2476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7347    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7347    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1595    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.1496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.1496    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (442)
3318

>  <Formula> (442)
C14H24Cl2N4O2

>  <MolWeight> (442)
351.27196

>  <Cat> (442)
S8370

>  <Name> (442)
BGP-15 2HCl

>  <Synonyms> (442)
N/A

>  <Target> (442)
PARP

>  <Form> (442)
dihydrochloride

>  <CAS> (442)
66611-37-8

>  <URL> (442)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CC-115.cdx
csChFnd80/01142113392D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 N   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
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    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
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M  END
>  <Mol_ID> (443)
3330

>  <Formula> (443)
C16H16N8O

>  <MolWeight> (443)
336.35124

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S7891

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CC-115

>  <Synonyms> (443)
N/A

>  <Target> (443)
DNA-PK

>  <Form> (443)
Free Base

>  <CAS> (443)
1228013-15-7

>  <URL> (443)
http://www.selleckchem.com/products/cc-115.html

$$$$
Apoptozole.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (444)
3336

>  <Formula> (444)
C33H25F6N3O3

>  <MolWeight> (444)
625.5603192

>  <Cat> (444)
S8365

>  <Name> (444)
Apoptozole

>  <Synonyms> (444)
Apoptosis Activator VII

>  <Target> (444)
HSP

>  <Form> (444)
Free Base

>  <CAS> (444)
1054543-47-3

>  <URL> (444)
http://www.selleckchem.com/products/apoptozole.html

$$$$
CeMMEC1.cdx
csChFnd80/01142113392D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (445)
3341

>  <Formula> (445)
C19H17ClN2O4

>  <MolWeight> (445)
372.80228

>  <Cat> (445)
S8328

>  <Name> (445)
CeMMEC1 HCl

>  <Synonyms> (445)
N/A

>  <Target> (445)
DNA/RNA Synthesis

>  <Form> (445)
hydrochloride

>  <CAS> (445)
440662-09-9(free base)

>  <URL> (445)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/01142113392D

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>  <Mol_ID> (446)
3342

>  <Formula> (446)
C21H20N2O3S

>  <MolWeight> (446)
380.4601

>  <Cat> (446)
S8448

>  <Name> (446)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (446)
N/A

>  <Target> (446)
ROCK

>  <Form> (446)
Free Base

>  <CAS> (446)
557782-81-7

>  <URL> (446)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/01142113392D

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342639-96-7

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MNK

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Free Base

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1849590-01-7

>  <URL> (449)
http://www.selleckchem.com/products/eft-508.html

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Free Base

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1453834-21-3

>  <URL> (452)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

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1105698-15-4

>  <URL> (453)
http://www.selleckchem.com/products/salermide.html

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1316215-12-9

>  <URL> (454)
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1140964-99-3

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http://www.selleckchem.com/products/e7449.html

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DNA/RNA Synthesis

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Free Base

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1290541-46-6

>  <URL> (456)
http://www.selleckchem.com/products/b02.html

$$$$
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NMS-P118

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>  <Target> (457)
PARP

>  <Form> (457)
Free Base

>  <CAS> (457)
1262417-51-5

>  <URL> (457)
http://www.selleckchem.com/products/nms-p118.html

$$$$
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PPAR

>  <Form> (458)
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97322-87-7

>  <URL> (458)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
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3412

>  <Formula> (459)
C19H16FN5O2

>  <MolWeight> (459)
365.3610432

>  <Cat> (459)
S8489

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GSK180736A

>  <Synonyms> (459)
N/A

>  <Target> (459)
ROCK

>  <Form> (459)
Free Base

>  <CAS> (459)
817194-38-0

>  <URL> (459)
http://www.selleckchem.com/products/gsk180736a.html

$$$$
SRT3025.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (460)
3414

>  <Formula> (460)
C31H32ClN5O2S2

>  <MolWeight> (460)
606.20108

>  <Cat> (460)
S8481

>  <Name> (460)
SRT3025 HCl

>  <Synonyms> (460)
N/A

>  <Target> (460)
Sirtuin activator

>  <Form> (460)
hydrochloride

>  <CAS> (460)
2070015-26-6

>  <URL> (460)
http://www.selleckchem.com/products/srt3025.html

$$$$
YU238259.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (461)
3421

>  <Formula> (461)
C22H22ClN3O4S

>  <MolWeight> (461)
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>  <Cat> (461)
S8379

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YU238259

>  <Synonyms> (461)
N/A

>  <Target> (461)
DNA-PK

>  <Form> (461)
Free Base

>  <CAS> (461)
1943733-16-1

>  <URL> (461)
http://www.selleckchem.com/products/yu238259.html

$$$$
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DNA-PK

>  <Form> (463)
free base

>  <CAS> (463)
1879887-96-3

>  <URL> (463)
http://www.selleckchem.com/products/lturm34.html

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HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (464)
free base

>  <CAS> (464)
1314891-22-9

>  <URL> (464)
http://www.selleckchem.com/products/tmp195.html

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>  <Form> (465)
free base

>  <CAS> (465)
1174428-47-7

>  <URL> (465)
http://www.selleckchem.com/products/sf2523.html

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>  <Formula> (466)
C25H31N5O4

>  <MolWeight> (466)
465.54474

>  <Cat> (466)
S8305

>  <Name> (466)
TRC051384

>  <Synonyms> (466)
N/A

>  <Target> (466)
HSP70

>  <Form> (466)
free base

>  <CAS> (466)
867164-40-7

>  <URL> (466)
http://www.selleckchem.com/products/trc051384.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (467)
3478

>  <Formula> (467)
C22H19FN4O2

>  <MolWeight> (467)
390.4102632

>  <Cat> (467)
S8567

>  <Name> (467)
Tucidinostat (Chidamide)

>  <Synonyms> (467)
HBI-8000, CS-055

>  <Target> (467)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (467)
free base

>  <CAS> (467)
743420-02-2

>  <URL> (467)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
3-TYP.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (468)
3481

>  <Formula> (468)
C7H6N4

>  <MolWeight> (468)
146.14934

>  <Cat> (468)
S8628

>  <Name> (468)
3-TYP

>  <Synonyms> (468)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (468)
SIRT3,SIRT1,SIRT2

>  <Form> (468)
free base

>  <CAS> (468)
120241-79-4

>  <URL> (468)
http://www.selleckchem.com/products/3-typ.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (469)
3485

>  <Formula> (469)
C20H14ClN3O2

>  <MolWeight> (469)
363.79706

>  <Cat> (469)
S8632

>  <Name> (469)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (469)
N/A

>  <Target> (469)
Chk2

>  <Form> (469)
free base

>  <CAS> (469)
516480-79-8

>  <URL> (469)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3669 Carmustine.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (470)
3503

>  <Formula> (470)
C5H9Cl2N3O2

>  <MolWeight> (470)
214.04986

>  <Cat> (470)
S3669

>  <Name> (470)
Carmustine

>  <Synonyms> (470)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (470)
Others

>  <Form> (470)
free base

>  <CAS> (470)
154-93-8

>  <URL> (470)
http://www.selleckchem.com/products/carmustine.html

$$$$
ACY-738.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (471)
3509

>  <Formula> (471)
C14H14N4O2

>  <MolWeight> (471)
270.28656

>  <Cat> (471)
S8648

>  <Name> (471)
ACY-738

>  <Synonyms> (471)
N/A

>  <Target> (471)
HDAC6

>  <Form> (471)
free base

>  <CAS> (471)
1375465-91-0

>  <URL> (471)
http://www.selleckchem.com/products/acy-738.html

$$$$
OSS_128167.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (472)
3529

>  <Formula> (472)
C19H14N2O6

>  <MolWeight> (472)
366.32426

>  <Cat> (472)
S8627

>  <Name> (472)
OSS-128167

>  <Synonyms> (472)
SIRT6-IN-1

>  <Target> (472)
SIRT6,SIRT1,SIRT2

>  <Form> (472)
free base

>  <CAS> (472)
887686-02-4

>  <URL> (472)
http://www.selleckchem.com/products/oss-128167.html

$$$$
PTC-028.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (473)
3551

>  <Formula> (473)
C19H12F5N5

>  <MolWeight> (473)
405.324096

>  <Cat> (473)
S8662

>  <Name> (473)
PTC-028

>  <Synonyms> (473)
N/A

>  <Target> (473)
BMI-1

>  <Form> (473)
free base

>  <CAS> (473)
1782970-28-8

>  <URL> (473)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/01142113392D

 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
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M  END
>  <Mol_ID> (474)
3561

>  <Formula> (474)
C20H21CaN7O7

>  <MolWeight> (474)
511.50144

>  <Cat> (474)
S5136

>  <Name> (474)
Calcium folinate

>  <Synonyms> (474)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (474)
Others

>  <Form> (474)
calcium salt

>  <CAS> (474)
1492-18-8

>  <URL> (474)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/01142113392D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (475)
3575

>  <Formula> (475)
C22H20N2O4

>  <MolWeight> (475)
376.4052

>  <Cat> (475)
S5111

>  <Name> (475)
7-Ethylcamptothecin

>  <Synonyms> (475)
N/A

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
78287-27-1

>  <URL> (475)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/01142113392D

 40 40  0  0  0  0  0  0  0  0999 V2000
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   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   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
  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> (476)
3615

>  <Formula> (476)
C25H27N5O10

>  <MolWeight> (476)
557.50938

>  <Cat> (476)
S5059

>  <Name> (476)
Pixantrone Maleate

>  <Synonyms> (476)
BBR-2778

>  <Target> (476)
Topoisomerase

>  <Form> (476)
dimaleate

>  <CAS> (476)
144675-97-8

>  <URL> (476)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/01142113392D

 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
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (477)
3633

>  <Formula> (477)
C15H17FN4O3R

>  <MolWeight> (477)
320.3188832

>  <Cat> (477)
S5209

>  <Name> (477)
Enoxacin Sesquihydrate

>  <Synonyms> (477)
Enoxacin hydrate

>  <Target> (477)
Anti-infection

>  <Form> (477)
sesquihydrate

>  <CAS> (477)
84294-96-2

>  <URL> (477)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
SNS-314.cdx
csChFnd80/01142113392D

 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
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (478)
3668

>  <Formula> (478)
C18H15ClN6OS2

>  <MolWeight> (478)
430.9343

>  <Cat> (478)
S8699

>  <Name> (478)
SNS-314 Mesylate

>  <Synonyms> (478)
N/A

>  <Target> (478)
Aurora Kinase

>  <CAS> (478)
1057249-41-8

>  <URL> (478)
http://selleckchem.com/products/sns-314.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/01142113392D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (479)
3705

>  <Formula> (479)
C20H20N8Na2O5

>  <MolWeight> (479)
498.40294

>  <Cat> (479)
S5097

>  <Name> (479)
Methotrexate disodium

>  <Synonyms> (479)
N/A

>  <Target> (479)
DHFR,Dehydrogenase

>  <Form> (479)
disodium salt

>  <CAS> (479)
7413-34-5

>  <URL> (479)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/01142113392D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  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
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (480)
3745

>  <Formula> (480)
C13H8O4

>  <MolWeight> (480)
228.20022

>  <Cat> (480)
S5312

>  <Synonyms> (480)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (480)
Autophagy

>  <Form> (480)
free base

>  <CAS> (480)
1143-70-0

>  <URL> (480)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/01142113392D

 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
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  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 12  8  1  0  0  0  0
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  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (481)
3746

>  <Formula> (481)
C15H9NO2

>  <MolWeight> (481)
235.23746

>  <Cat> (481)
S5315

>  <Name> (481)
PRT4165

>  <Synonyms> (481)
N/A

>  <Target> (481)
E3 Ligase ,BMI-1

>  <Form> (481)
free base

>  <CAS> (481)
31083-55-3

>  <URL> (481)
http://selleckchem.com/products/prt4165.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/01142113392D

 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
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    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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  3  7  1  0  0  0  0
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 10  8  1  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (482)
3754

>  <Formula> (482)
C12H22ClN

>  <MolWeight> (482)
215.76278

>  <Cat> (482)
S5484

>  <Name> (482)
Rimantadine Hydrochloride

>  <Synonyms> (482)
N/A

>  <Target> (482)
DNA/RNA Synthesis

>  <Form> (482)
hydrochloride 

>  <CAS> (482)
1501-84-4

>  <URL> (482)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/01142113392D

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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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    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 15  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> (483)
3755

>  <Formula> (483)
C14H18N6O

>  <MolWeight> (483)
286.33232

>  <Cat> (483)
S5215

>  <Name> (483)
Abacavir

>  <Synonyms> (483)
N/A

>  <Target> (483)
Reverse Transcriptase

>  <Form> (483)
free base

>  <CAS> (483)
136470-78-5

>  <URL> (483)
http://selleckchem.com/products/abacavir.html

$$$$
S5316 NU2058.cdx
csChFnd80/01142113392D

 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
    3.6325    2.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    2.5263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6325    4.9033    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
 11  6  1  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> (484)
3764

>  <Formula> (484)
C12H17N5O

>  <MolWeight> (484)
247.29628

>  <Cat> (484)
S5316

>  <Name> (484)
NU2058

>  <Synonyms> (484)
O(6)-Cyclohexylmethylguanine

>  <Target> (484)
CDK

>  <Form> (484)
free base

>  <CAS> (484)
161058-83-9

>  <URL> (484)
http://selleckchem.com/products/nu2058.html

$$$$
AZD1390.cdx
csChFnd80/01142113392D

 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
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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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   19.3839    2.7457    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
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 34 35  1  0  0  0  0
 35 11  1  0  0  0  0
M  END
>  <Mol_ID> (485)
3768

>  <Formula> (485)
C27H32FN5O2

>  <MolWeight> (485)
477.5736832

>  <Cat> (485)
S8680

>  <Name> (485)
AZD1390

>  <Synonyms> (485)
N/A

>  <Target> (485)
ATM/ATR

>  <Form> (485)
free base

>  <CAS> (485)
2089288-03-7

>  <URL> (485)
http://selleckchem.com/products/azd1390.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/01142113392D

 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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   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
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M  END
>  <Mol_ID> (486)
3782

>  <Formula> (486)
C9H14Cl2N6O2

>  <MolWeight> (486)
309.15246

>  <Cat> (486)
S5293

>  <Name> (486)
Nimustine Hydrochloride

>  <Synonyms> (486)
Nidran hydrochloride

>  <Target> (486)
DNA/RNA Synthesis

>  <Form> (486)
hydrochloride

>  <CAS> (486)
55661-38-6

>  <URL> (486)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/01142113392D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (487)
3786

>  <Formula> (487)
C10H15N5O5

>  <MolWeight> (487)
285.2566

>  <Cat> (487)
S5297

>  <Name> (487)
Vidarabine monohydrate

>  <Synonyms> (487)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (487)
DNA/RNA Synthesis

>  <Form> (487)
hydrate 

>  <CAS> (487)
24356-66-9

>  <URL> (487)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/01142113392D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (488)
3809

>  <Formula> (488)
C8H9NO2

>  <MolWeight> (488)
151.16256

>  <Cat> (488)
S5449

>  <Name> (488)
3-Methoxybenzamide

>  <Synonyms> (488)
3-MBA

>  <Target> (488)
Transferase

>  <Form> (488)
free base

>  <CAS> (488)
5813-86-5

>  <URL> (488)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
PK11007.cdx
csChFnd80/01142113392D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.8000    0.0000 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (489)
3827

>  <Formula> (489)
C6H5ClN2O4S

>  <MolWeight> (489)
236.6329

>  <Cat> (489)
S8728

>  <Name> (489)
PK11007

>  <Synonyms> (489)
N/A

>  <Target> (489)
p53

>  <Form> (489)
free base

>  <CAS> (489)
38275-34-2

>  <URL> (489)
http://selleckchem.com/products/pk11007.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/01142113392D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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> (490)
3877

>  <Formula> (490)
C9H14N3O8P

>  <MolWeight> (490)
323.196521

>  <Cat> (490)
S5374

>  <Name> (490)
5'-Cytidylic acid

>  <Synonyms> (490)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (490)
DNA/RNA Synthesis

>  <Form> (490)
free base

>  <CAS> (490)
63-37-6 

>  <URL> (490)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/01142113392D

 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> (491)
3887

>  <Formula> (491)
C9H12N2Na3O15P3

>  <MolWeight> (491)
550.086573

>  <Cat> (491)
S5384

>  <Name> (491)
UTP, Trisodium Salt

>  <Synonyms> (491)
N/A

>  <Target> (491)
DNA/RNA Synthesis

>  <Form> (491)
Trisodium salt

>  <CAS> (491)
19817-92-6 

>  <URL> (491)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/01142113392D

 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> (492)
3910

>  <Formula> (492)
C12H9ClO2S

>  <MolWeight> (492)
252.71666

>  <Cat> (492)
S5438

>  <Name> (492)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (492)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (492)
HDAC

>  <Form> (492)
free base

>  <CAS> (492)
1623-93-4

>  <URL> (492)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/01142113392D

 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
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>  <Mol_ID> (493)
3923

>  <Formula> (493)
C29H36O15

>  <MolWeight> (493)
624.58714

>  <Cat> (493)
S5458

>  <Name> (493)
Verbascoside

>  <Synonyms> (493)
Acteoside, Kusaginin

>  <Target> (493)
Immunology & Inflammation related

>  <Form> (493)
free base

>  <CAS> (493)
61276-17-3

>  <URL> (493)
http://selleckchem.com/products/verbascoside.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (494)
3967

>  <Formula> (494)
C24H26N4O5S

>  <MolWeight> (494)
482.55204

>  <Cat> (494)
S5552

>  <Name> (494)
Amenamevir

>  <Synonyms> (494)
ASP2151

>  <Form> (494)
free base

>  <CAS> (494)
841301-32-4

>  <URL> (494)
http://selleckchem.com/products/amenamevir.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (495)
3988

>  <Formula> (495)
C9H14ClN3O5

>  <MolWeight> (495)
279.67756

>  <Cat> (495)
S5582

>  <Name> (495)
Cytarabine hydrochloride

>  <Synonyms> (495)
N/A

>  <Target> (495)
DNA/RNA Synthesis

>  <Form> (495)
hydrochloride 

>  <CAS> (495)
69-74-9

>  <URL> (495)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5265 TBB.cdx
csChFnd80/01142113392D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (496)
4029

>  <Formula> (496)
C6HBr4N3

>  <MolWeight> (496)
434.70824

>  <Cat> (496)
S5265

>  <Name> (496)
TBB

>  <Synonyms> (496)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (496)
Casein Kinase

>  <CAS> (496)
17374-26-4

>  <URL> (496)
http://selleckchem.com/products/tbb.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/01142113392D

 11 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (497)
4114

>  <Formula> (497)
C8H6N2O

>  <MolWeight> (497)
146.14604

>  <Cat> (497)
S9360

>  <Name> (497)
4-Hydroxyquinazoline

>  <Form> (497)
free base

>  <CAS> (497)
491-36-1

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/01142113392D

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    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    8.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    9.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (498)
4162

>  <Formula> (498)
C22H24NO4+

>  <MolWeight> (498)
366.43026

>  <Cat> (498)
S9431

>  <Name> (498)
Dehydrocorydalin

>  <Form> (498)
free base

>  <CAS> (498)
30045-16-0

$$$$

csChFnd80/01142113392D

 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
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  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
M  END
>  <Mol_ID> (499)
4186

>  <Formula> (499)
C4H11Cl2N2O2P

>  <MolWeight> (499)
221.022101

>  <Cat> (499)
S5840

>  <Name> (499)
Palifosfamide

>  <Synonyms> (499)
ZIO-201, Isophosphamide mustard

>  <Target> (499)
DNA alkylator

>  <Form> (499)
Free Base

>  <CAS> (499)
31645-39-3

>  <URL> (499)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/01142113392D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    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    4.2000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (500)
4193

>  <Formula> (500)
C16H14O2

>  <MolWeight> (500)
238.28116

>  <Cat> (500)
S5851

>  <Name> (500)
4'-Methoxychalcone

>  <Synonyms> (500)
N/A

>  <Target> (500)
Others

>  <Form> (500)
Free Base

>  <CAS> (500)
959-23-9

>  <URL> (500)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/01142113392D

 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
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (501)
4212

>  <Formula> (501)
C8H16N2O4

>  <MolWeight> (501)
204.22364

>  <Cat> (501)
S5905

>  <Name> (501)
Suberohydroxamic acid

>  <Synonyms> (501)
suberic bishydroxamic acid

>  <Target> (501)
HDAC

>  <Form> (501)
Free Base

>  <CAS> (501)
38937-66-5

>  <URL> (501)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/01142113392D

 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
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    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
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 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
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (502)
4218

>  <Formula> (502)
C21H16N2O2S

>  <MolWeight> (502)
360.42894

>  <Cat> (502)
S5913

>  <Name> (502)
Cambinol

>  <Synonyms> (502)
N/A

>  <Target> (502)
TNF-alpha

>  <Form> (502)
Free Base

>  <CAS> (502)
14513-15-6

>  <URL> (502)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/01142113392D

 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
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (503)
4219

>  <Formula> (503)
C19H21BrN2O3S

>  <MolWeight> (503)
437.35064

>  <Cat> (503)
S5914

>  <Name> (503)
AK 7

>  <Synonyms> (503)
N/A

>  <Target> (503)
Sirtuin

>  <Form> (503)
Free Base

>  <CAS> (503)
420831-40-9

>  <URL> (503)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/01142113392D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (504)
4223

>  <Formula> (504)
C22H15FN4O2S

>  <MolWeight> (504)
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>  <Cat> (504)
S5918

>  <Name> (504)
CAY10602

>  <Synonyms> (504)
N/A

>  <Target> (504)
Sirtuin

>  <Form> (504)
Free Base

>  <CAS> (504)
374922-43-7

>  <URL> (504)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (505)
4235

>  <Formula> (505)
C13H15N3O2S

>  <MolWeight> (505)
277.3421

>  <Cat> (505)
S5933

>  <Name> (505)
K 858

>  <Synonyms> (505)
N/A

>  <Target> (505)
Kinesin

>  <Form> (505)
Free Base

>  <CAS> (505)
72926-24-0

>  <URL> (505)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/01142113392D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
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M  END
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4246

>  <Formula> (506)
C24H28N4O3

>  <MolWeight> (506)
420.50412

>  <Cat> (506)
S8556

>  <Name> (506)
AZ31

>  <Synonyms> (506)
N/A

>  <Target> (506)
ATM/ATR

>  <Form> (506)
Free Base

>  <CAS> (506)
2088113-98-6

>  <URL> (506)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/01142113392D

 22 26  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  0  0  0  0
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M  END
>  <Mol_ID> (507)
4248

>  <Formula> (507)
C16H15FN4O

>  <MolWeight> (507)
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>  <Cat> (507)
S8592

>  <Name> (507)
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>  <Synonyms> (507)
N/A

>  <Target> (507)
PARP

>  <Form> (507)
Free Base

>  <CAS> (507)
1446261-44-4

>  <URL> (507)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/01142113392D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (508)
4259

>  <Formula> (508)
C20H16N4O

>  <MolWeight> (508)
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AZ32

>  <Synonyms> (508)
N/A

>  <Target> (508)
ATM/ATR

>  <Form> (508)
Free Base

>  <CAS> (508)
No CAS

>  <URL> (508)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (509)
4267

>  <Formula> (509)
C21H25F3N6O2

>  <MolWeight> (509)
450.4574096

>  <Cat> (509)
S8752

>  <Name> (509)
leniolisib(CDZ 173)

>  <Synonyms> (509)
N/A

>  <Target> (509)
PI3K

>  <Form> (509)
Free Base

>  <CAS> (509)
1354690-24-6

>  <URL> (509)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (510)
4363

>  <Formula> (510)
C15H12O6

>  <MolWeight> (510)
288.25218

>  <Cat> (510)
S9123

>  <Name> (510)
Eriodictyol

>  <Form> (510)
free base

>  <CAS> (510)
552-58-9

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/01142113392D

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M  END
>  <Mol_ID> (511)
4412

>  <Formula> (511)
C21H18ClNO4

>  <MolWeight> (511)
383.82492

>  <Cat> (511)
S9185

>  <Name> (511)
Nitidine Chloride

>  <Form> (511)
free base

>  <CAS> (511)
13063-04-2

$$$$
S9189 Oroxin A.cdx
csChFnd80/01142113392D

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>  <Mol_ID> (512)
4415

>  <Formula> (512)
C21H20O10

>  <MolWeight> (512)
432.3775

>  <Cat> (512)
S9189

>  <Name> (512)
Oroxin A

>  <Form> (512)
free base

>  <CAS> (512)
57396-78-8

$$$$
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csChFnd80/01142113392D

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 11 12  1  0  0  0  0
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 13  8  2  0  0  0  0
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 17 12  2  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (513)
4473

>  <Formula> (513)
C20H22N2O

>  <MolWeight> (513)
306.40148

>  <Cat> (513)
S9272

>  <Name> (513)
Koumine

>  <Form> (513)
free base

>  <CAS> (513)
1358-76-5

$$$$
S9275 Isoguanosine.cdx
csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (514)
4475

>  <Formula> (514)
C10H13N5O5

>  <MolWeight> (514)
283.24072

>  <Cat> (514)
S9275

>  <Name> (514)
Isoguanosine

>  <Form> (514)
free base

>  <CAS> (514)
1818-71-9

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/01142113392D

 18 20  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> (515)
4490

>  <Formula> (515)
C13H10O5

>  <MolWeight> (515)
246.2155

>  <Cat> (515)
S9291

>  <Name> (515)
Isopimpinellin

>  <Form> (515)
free base

>  <CAS> (515)
482-27-9

$$$$
S9321 Topotecan.cdx
csChFnd80/01142113392D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (516)
4513

>  <Formula> (516)
C23H23N3O5

>  <MolWeight> (516)
421.44582

>  <Cat> (516)
S9321

>  <Name> (516)
Topotecan

>  <Form> (516)
free base

>  <CAS> (516)
123948-87-8

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/01142113392D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (517)
4540

>  <Formula> (517)
C21H20ClN3O3S

>  <MolWeight> (517)
429.9198

>  <Cat> (517)
S5627

>  <Name> (517)
Amsacrine hydrochloride

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
54301-15-4

>  <URL> (517)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/01142113392D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  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> (518)
4547

>  <Formula> (518)
C17H19F2N3O3

>  <MolWeight> (518)
351.3478664

>  <Cat> (518)
S5491

>  <Name> (518)
Lomefloxacin

>  <Target> (518)
Bacterial

>  <Form> (518)
free base

>  <CAS> (518)
98079-51-7

>  <URL> (518)
http://selleckchem.com/products/.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/01142113392D

 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
    4.1364    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    7.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (519)
4548

>  <Formula> (519)
C9H12N2O5

>  <MolWeight> (519)
228.20198

>  <Cat> (519)
S5505

>  <Name> (519)
2'-deoxyuridine

>  <Target> (519)
kinase

>  <CAS> (519)
951-78-0

>  <URL> (519)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/01142113392D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    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
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (520)
4595

>  <Formula> (520)
C20H18NO4+

>  <MolWeight> (520)
336.36122

>  <Cat> (520)
S9046

>  <Name> (520)
Berberine

>  <Form> (520)
free base

>  <CAS> (520)
2086-83-1

$$$$
S9018 Luteoloside.cdx
csChFnd80/01142113392D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (521)
4614

>  <Formula> (521)
C21H20O11

>  <MolWeight> (521)
448.3769

>  <Cat> (521)
S9018

>  <Name> (521)
Luteoloside

>  <Form> (521)
free base

>  <CAS> (521)
1268798

$$$$
S9040 Maslinic acid.cdx
csChFnd80/01142113392D

 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
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  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
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (522)
4618

>  <Formula> (522)
C30H48O4

>  <MolWeight> (522)
472.69972

>  <Cat> (522)
S9040

>  <Name> (522)
Maslinic acid

>  <Form> (522)
free base

>  <CAS> (522)
4373-41-5

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/01142113392D

 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> (523)
4646

>  <Formula> (523)
C9H8O2

>  <MolWeight> (523)
148.15862

>  <Cat> (523)
S9379

>  <Name> (523)
Dihydrocoumarin

>  <Form> (523)
free base

>  <CAS> (523)
119-84-6

$$$$
S9382 Thymine.cdx
csChFnd80/01142113392D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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> (524)
4657

>  <Formula> (524)
C5H6N2O2

>  <MolWeight> (524)
126.11334

>  <Cat> (524)
S9382

>  <Name> (524)
Thymine

>  <Target> (524)
estrogen related receptor alpha

>  <Form> (524)
free base

>  <CAS> (524)
65-71-4

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01142113392D

 25 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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    4.8371    1.3927    0.0000 C   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
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (525)
4690

>  <Formula> (525)
C20H21N3O2

>  <MolWeight> (525)
335.39964

>  <Cat> (525)
S8049

>  <Name> (525)
Tubastatin A

>  <Target> (525)
others

>  <CAS> (525)
1252003-15-8

>  <URL> (525)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/01142113392D

118127  0  0  0  0  0  0  0  0999 V2000
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    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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108109  1  0  0  0  0
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111112  2  0  0  0  0
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M  END
>  <Mol_ID> (526)
4706

>  <Formula> (526)
C72H85N19O18S5

>  <MolWeight> (526)
1664.8868

>  <Cat> (526)
S4354

>  <Name> (526)
Thiostrepton

>  <Synonyms> (526)
Alaninamide, Bryamycin, Thiactin

>  <Target> (526)
Others

>  <Form> (526)
Free Base

>  <CAS> (526)
1393-48-2

>  <URL> (526)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/01142113392D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (527)
4749

>  <Formula> (527)
C6H7N5O3

>  <MolWeight> (527)
197.15148

>  <Cat> (527)
S5677

>  <Name> (527)
Xanthopterin Hydrate

>  <Synonyms> (527)
N/A

>  <Target> (527)
Others

>  <Form> (527)
Hydrate

>  <CAS> (527)
5979-01-1

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

$$$$

csChFnd80/01142113392D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (528)
4755

>  <Formula> (528)
C15H8N2O2

>  <MolWeight> (528)
248.23622

>  <Cat> (528)
S5686

>  <Name> (528)
Tryptanthrin

>  <Synonyms> (528)
N/A

>  <Target> (528)
Immunology & Inflamm

>  <Form> (528)
Free Base

>  <CAS> (528)
13220-57-0

>  <URL> (528)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/01142113392D

 10  9  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
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (529)
4809

>  <Formula> (529)
C6H11NOS2

>  <MolWeight> (529)
177.28764

>  <Cat> (529)
S5771

>  <Name> (529)
sulforaphane

>  <Synonyms> (529)
N/A

>  <Target> (529)
Nrf2

>  <Form> (529)
Free Base

>  <CAS> (529)
4478-93-7

>  <URL> (529)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/01142113392D

 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
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   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  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> (530)
4836

>  <Formula> (530)
C11H15BrN2O

>  <MolWeight> (530)
271.1536

>  <Cat> (530)
S5810

>  <Name> (530)
UF010

>  <Synonyms> (530)
N/A

>  <Target> (530)
HDAC

>  <Form> (530)
Free Base

>  <CAS> (530)
537672-41-6 

>  <URL> (530)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/01142113392D

 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
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   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 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> (531)
4838

>  <Formula> (531)
C22H28ClNO5

>  <MolWeight> (531)
421.91442

>  <Cat> (531)
S5812

>  <Name> (531)
Choline Fenofibrate

>  <Synonyms> (531)
N/A

>  <Target> (531)
PPAR

>  <Form> (531)
Free Base

>  <CAS> (531)
856676-23-8

>  <URL> (531)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/01142113392D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (532)
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>  <Target> (532)
PPAR

>  <Form> (532)
Free Base

>  <CAS> (532)
1014691-61-2

>  <URL> (532)
http://www.selleckchem.com/products/gsk0660.html

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>  <Formula> (533)
C15H16N2O2

>  <MolWeight> (533)
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>  <Cat> (533)
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>  <Synonyms> (533)
N/A

>  <Target> (533)
HDAC

>  <Form> (533)
Free Base

>  <CAS> (533)
2196203-96-8

>  <URL> (533)
http://www.selleckchem.com/products/th34.html

$$$$

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4915

>  <Formula> (534)
C44H64O24

>  <MolWeight> (534)
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>  <Cat> (534)
S9511

>  <Name> (534)
Crocin I

>  <Synonyms> (534)
N/A

>  <Target> (534)
Others

>  <Form> (534)
Free Base

>  <CAS> (534)
94238-00-3

>  <URL> (534)
http://www.selleckchem.com/products/crocin-i.html

$$$$

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  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> (535)
4916

>  <Formula> (535)
C30H48O5

>  <MolWeight> (535)
488.69912

>  <Cat> (535)
S9514

>  <Name> (535)
Rotundic acid

>  <Synonyms> (535)
Rutundic acid

>  <Target> (535)
Others

>  <Form> (535)
Free Base

>  <CAS> (535)
20137-37-5

>  <URL> (535)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/01142113392D

 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> (536)
5041

>  <Formula> (536)
C9H14N3Na2O14P3

>  <MolWeight> (536)
527.119983

>  <Cat> (536)
S6077

>  <Name> (536)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (536)
N/A

>  <Target> (536)
DNA/RNA Synthesis

>  <Form> (536)
disodium salt

>  <CAS> (536)
36051-68-0

>  <URL> (536)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/01142113392D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (537)
5066

>  <Formula> (537)
C8H10NO6PR

>  <MolWeight> (537)
247.141861

>  <Cat> (537)
S6115

>  <Name> (537)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (537)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (537)
Others

>  <Form> (537)
hydrate

>  <CAS> (537)
853645-22-4

>  <URL> (537)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/01142113392D

 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> (538)
5073

>  <Formula> (538)
C5H6N2O3

>  <MolWeight> (538)
142.11274

>  <Cat> (538)
S6127

>  <Name> (538)
5-Hydroxymethyluracil

>  <Synonyms> (538)
N/A

>  <Target> (538)
Others

>  <Form> (538)
free base

>  <CAS> (538)
4433-40-3

>  <URL> (538)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/01142113392D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (539)
5077

>  <Formula> (539)
C10H15N3O5

>  <MolWeight> (539)
257.2432

>  <Cat> (539)
S6138

>  <Name> (539)
5-Methylcytidine

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <Form> (539)
free base

>  <CAS> (539)
2140-61-6

>  <URL> (539)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/01142113392D

  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> (540)
5123

>  <Formula> (540)
C6H10O2

>  <MolWeight> (540)
114.1424

>  <Cat> (540)
S6265

>  <Name> (540)
¦Ã-caprolactone

>  <Synonyms> (540)
N/A

>  <Target> (540)
Others

>  <Form> (540)
free base

>  <CAS> (540)
695-06-7

>  <URL> (540)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/01142113392D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2064    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
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (541)
5203

>  <Formula> (541)
C5H7N3O

>  <MolWeight> (541)
125.12858

>  <Cat> (541)
S6021

>  <Name> (541)
5-Methylcytosine

>  <Synonyms> (541)
N/A

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
554-01-8

>  <URL> (541)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/01142113392D

 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
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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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 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
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 25 19  1  0  0  0  0
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M  END
>  <Mol_ID> (542)
5245

>  <Formula> (542)
C18H20FN3O4

>  <MolWeight> (542)
361.3675032

>  <Cat> (542)
S1463

>  <Name> (542)
Ofloxacin

>  <Synonyms> (542)
DL8280

>  <Target> (542)
Topoisomerase

>  <Form> (542)
Free Base

>  <CAS> (542)
82419-36-1

>  <URL> (542)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/01142113392D

 16 16  0  0  0  0  0  0  0  0999 V2000
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   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (543)
5249

>  <Formula> (543)
C12H15ClO3

>  <MolWeight> (543)
242.6987

>  <Cat> (543)
S1820

>  <Name> (543)
Clofibrate

>  <Synonyms> (543)
N/A

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <CAS> (543)
637-07-0

>  <URL> (543)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/01142113392D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9262    2.4116    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 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  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (544)
5268

>  <Formula> (544)
C27H27N7O2S

>  <MolWeight> (544)
513.61398

>  <Cat> (544)
S2684

>  <Name> (544)
CX-5461

>  <Synonyms> (544)
N/A

>  <Target> (544)
DNA/RNA Synthesis

>  <Form> (544)
Free Base

>  <CAS> (544)
1138549-36-6

>  <URL> (544)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/01142113392D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 19  1  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> (545)
5295

>  <Formula> (545)
C16H21Cl2N3O2

>  <MolWeight> (545)
358.26284

>  <Cat> (545)
S5939

>  <Name> (545)
Bendamustine

>  <Synonyms> (545)
SDX105

>  <Target> (545)
Others

>  <Form> (545)
Free Base

>  <CAS> (545)
16506-27-7

>  <URL> (545)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/01142113392D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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  1  8  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 20 15  1  0  0  0  0
 16  1  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (546)
5340

>  <Formula> (546)
C18H12CrN3O6

>  <MolWeight> (546)
418.30048

>  <Cat> (546)
S6443

>  <Name> (546)
Chromium picolinate

>  <Synonyms> (546)
N/A

>  <Target> (546)
Others

>  <Form> (546)
Free Base

>  <CAS> (546)
14639-25-9

>  <URL> (546)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/01142113392D

 48 52  0  0  0  0  0  0  0  0999 V2000
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    4.1973    3.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0288    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (547)
5342

>  <Formula> (547)
C34H31CuN4Na3O6

>  <MolWeight> (547)
724.14845

>  <Cat> (547)
S6445

>  <Name> (547)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
sodium copper salt

>  <CAS> (547)
11006-34-1

>  <URL> (547)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/01142113392D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  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> (548)
5346

>  <Formula> (548)
C17H18F2N2O

>  <MolWeight> (548)
304.3344264

>  <Cat> (548)
S2132

>  <Name> (548)
SR4370

>  <Synonyms> (548)
N/A

>  <Target> (548)
HDAC

>  <Form> (548)
Free Base

>  <CAS> (548)
1816294-67-3

>  <URL> (548)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/01142113392D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3641    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> (549)
5385

>  <Formula> (549)
C19H28Cl2N4O2

>  <MolWeight> (549)
415.35722

>  <Cat> (549)
S8769

>  <Name> (549)
Tinostamustine(EDO-S101)

>  <Synonyms> (549)
N/A

>  <Target> (549)
HDAC

>  <Form> (549)
Free Base

>  <CAS> (549)
1236199-60-2

>  <URL> (549)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/01142113392D

 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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    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    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
   13.1277    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (550)
6659

>  <Formula> (550)
C19H14F3N3O3

>  <MolWeight> (550)
389.3279696

>  <Cat> (550)
S6498

>  <Name> (550)
T56-LIMKi

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
924473-59-6

>  <URL> (550)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/01142113392D

 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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    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 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
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.7000    0.0000 C   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
  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
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 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> (551)
6666

>  <Formula> (551)
C16H15N3O2

>  <MolWeight> (551)
281.3092

>  <Cat> (551)
S6506

>  <Name> (551)
Compound 401

>  <Synonyms> (551)
N/A

>  <Target> (551)
DNA-PK

>  <Form> (551)
free base

>  <CAS> (551)
168425-64-7

>  <URL> (551)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/01142113392D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   10.5000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0000    4.8496    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
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  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
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 14 23  1  0  0  0  0
 12 13  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
 25 26  1  0  0  0  0
  2 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (552)
6686

>  <Formula> (552)
C19H23O10PS

>  <MolWeight> (552)
474.418681

>  <Cat> (552)
S6533

>  <Name> (552)
Briciclib

>  <Synonyms> (552)
ON-014185

>  <Target> (552)
Others

>  <Form> (552)
free base

>  <CAS> (552)
865783-99-9

>  <URL> (552)
http://www.selleck.cn/products/briciclib.html

$$$$

csChFnd80/01142113392D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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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> (553)
6688

>  <Formula> (553)
C16H14N2O2S2

>  <MolWeight> (553)
330.42456

>  <Cat> (553)
S6536

>  <Name> (553)
TTP 22

>  <Synonyms> (553)
N/A

>  <Target> (553)
Casein Kinase

>  <Form> (553)
free base

>  <CAS> (553)
329907-28-0

>  <URL> (553)
http://www.selleck.cn/products/ttp-22.html

$$$$

csChFnd80/01142113392D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   10.6645    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  9  3  1  0  0  0  0
 12  3  1  0  0  0  0
  7  4  1  0  0  0  0
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  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  2  0  0  0  0
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 10  8  1  0  0  0  0
 13 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  2  0  0  0  0
 20 15  1  0  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
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 29 20  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <Mol_ID> (554)
6689

>  <Formula> (554)
C20H28N6O3

>  <MolWeight> (554)
400.47472

>  <Cat> (554)
S6537

>  <Name> (554)
CVT-313

>  <Synonyms> (554)
N/A

>  <Target> (554)
CDK

>  <Form> (554)
free base

>  <CAS> (554)
199986-75-9

>  <URL> (554)
http://www.selleck.cn/products/cvt-313.html

$$$$

csChFnd80/01142113392D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (555)
6730

>  <Formula> (555)
C21H24N4O4

>  <MolWeight> (555)
396.43966

>  <Cat> (555)
S8743

>  <Name> (555)
SKLB-23bb

>  <Synonyms> (555)
N/A

>  <Target> (555)
HDAC

>  <Form> (555)
free base

>  <CAS> (555)
1815580-06-3

>  <URL> (555)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/01142113392D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (556)
6756

>  <Formula> (556)
C16H19ClN6O

>  <MolWeight> (556)
346.81466

>  <Cat> (556)
S6540

>  <Name> (556)
NG 52

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <CAS> (556)
212779-48-1

>  <URL> (556)
http://www.selleck.cn/products/ng-52.html

$$$$

csChFnd80/01142113392D

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 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (557)
6783

>  <Formula> (557)
C17H16N8

>  <MolWeight> (557)
332.36254

>  <Cat> (557)
S6623

>  <Name> (557)
APY29

>  <Synonyms> (557)
N/A

>  <Target> (557)
IRE1

>  <Form> (557)
Free Base

>  <CAS> (557)
1216665-49-4

>  <URL> (557)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (558)
6786

>  <Formula> (558)
C23H15F2NO2

>  <MolWeight> (558)
375.3675064

>  <Cat> (558)
S6626

>  <Name> (558)
Brequinar

>  <Synonyms> (558)
NSC 368390, DuP-785

>  <Target> (558)
Dehydrogenase

>  <Form> (558)
Free Base

>  <CAS> (558)
96187-53-0

>  <URL> (558)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/01142113392D

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 14  2  1  0  0  0  0
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 10  4  1  0  0  0  0
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 18  5  2  0  0  0  0
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 12  7  1  0  0  0  0
 16  9  2  0  0  0  0
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M  END
>  <Mol_ID> (559)
6790

>  <Formula> (559)
C25H28ClN3O4

>  <MolWeight> (559)
469.96052

>  <Cat> (559)
S6631

>  <Name> (559)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (559)
N/A

>  <Target> (559)
Topoisomerase

>  <Form> (559)
Hydrochloride

>  <CAS> (559)
213819-48-8

>  <URL> (559)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/01142113392D

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PARP

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92831-11-3

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Sirtuin

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Free Base

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309271-94-1

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>  <URL> (563)
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N/A

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BMI-1

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Free Base

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1610964-64-1

>  <URL> (565)
http://www.selleck.cn/products/ptc596.html

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2230820-11-6

>  <URL> (566)
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N/A

>  <Target> (567)
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Free Base

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1562338-42-4

>  <URL> (567)
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N/A

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Chloride

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23111-00-4

>  <URL> (568)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

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  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
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 11 12  1  0  0  0  0
 18 19  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> (569)
6883

>  <Formula> (569)
C19H23N3O2

>  <MolWeight> (569)
325.40482

>  <Cat> (569)
S6548

>  <Name> (569)
NKL 22

>  <Synonyms> (569)
N/A

>  <Target> (569)
HDAC

>  <Form> (569)
Free Base

>  <CAS> (569)
537034-15-4

>  <URL> (569)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/01142113392D

 25 25  0  0  0  0  0  0  0  0999 V2000
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  1 25  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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  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
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (570)
6908

>  <Formula> (570)
C21H38N2OS

>  <MolWeight> (570)
366.60422

>  <Cat> (570)
S6687

>  <Name> (570)
SIS17

>  <Synonyms> (570)
N/A

>  <Target> (570)
HDAC

>  <Form> (570)
Free Base

>  <CAS> (570)
2374313-54-7

>  <URL> (570)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/01142113392D

 19 22  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (571)
6919

>  <Formula> (571)
C16H13N3

>  <MolWeight> (571)
247.29452

>  <Cat> (571)
S8909

>  <Name> (571)
UBCS039

>  <Synonyms> (571)
N/A

>  <Target> (571)
Sirtuin

>  <Form> (571)
Free Base

>  <CAS> (571)
358721-70-7

>  <URL> (571)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/01142113392D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    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
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  6 10  2  0  0  0  0
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M  END
>  <Mol_ID> (572)
6941

>  <Formula> (572)
C7H6N4O2

>  <MolWeight> (572)
178.14814

>  <Cat> (572)
S2426

>  <Name> (572)
Tirapazamine

>  <Synonyms> (572)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (572)
Others

>  <Form> (572)
Free Base

>  <CAS> (572)
27314-97-2

>  <URL> (572)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/01142113392D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.6867    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (573)
6954

>  <Formula> (573)
C12H13N3O3S

>  <MolWeight> (573)
279.31492

>  <Cat> (573)
S2600

>  <Name> (573)
Fexinidazole

>  <Synonyms> (573)
HOE-239, Fexinidazole Winthrop

>  <Target> (573)
DNA/RNA Synthesis

>  <Form> (573)
Free Base

>  <CAS> (573)
59729-37-2

>  <URL> (573)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/01142113392D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (574)
6961

>  <Formula> (574)
C20H15N3O6

>  <MolWeight> (574)
393.3496

>  <Cat> (574)
S2288

>  <Name> (574)
Rubitecan

>  <Synonyms> (574)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (574)
Topoisomerase

>  <Form> (574)
Free Base

>  <CAS> (574)
91421-42-0

>  <URL> (574)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/01142113392D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (575)
6962

>  <Formula> (575)
C12H15N3O6

>  <MolWeight> (575)
297.264

>  <Cat> (575)
S2427

>  <Name> (575)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (575)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (575)
p53

>  <Form> (575)
Free Base

>  <CAS> (575)
2451-62-9

>  <URL> (575)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (576)
6980

>  <Formula> (576)
C15H14FN3O2

>  <MolWeight> (576)
287.2889632

>  <Cat> (576)
S8962

>  <Name> (576)
BRD3308

>  <Synonyms> (576)
N/A

>  <Target> (576)
HDAC

>  <Form> (576)
Free Base

>  <CAS> (576)
1550053-02-5

>  <URL> (576)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (577)
6982

>  <Formula> (577)
C62H86N12O16

>  <MolWeight> (577)
1255.41704

>  <Cat> (577)
S8964

>  <Name> (577)
Actinomycin D

>  <Synonyms> (577)
Act D, RASP-101

>  <Target> (577)
Antineoplastic and I

>  <Form> (577)
Free Base

>  <CAS> (577)
50-76-0

>  <URL> (577)
http://www.selleckchem.com/products/actinomycin-d.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (578)
7032

>  <Formula> (578)
C22H26F2N4O2

>  <MolWeight> (578)
416.4642464

>  <Cat> (578)
S8876

>  <Name> (578)
RK-287107

>  <Synonyms> (578)
N/A

>  <Target> (578)
PARP

>  <Form> (578)
Free Base

>  <CAS> (578)
2171386-10-8

>  <URL> (578)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (579)
7039

>  <Formula> (579)
C11H10N4OS

>  <MolWeight> (579)
246.2883

>  <Cat> (579)
S0102

>  <Name> (579)
L 189

>  <Synonyms> (579)
N/A

>  <Target> (579)
DNA/RNA Synthesis

>  <Form> (579)
Free Base

>  <CAS> (579)
64232-83-3

>  <URL> (579)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/01142113392D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (580)
7064

>  <Formula> (580)
C15H9F4N5OS

>  <MolWeight> (580)
383.3234728

>  <Cat> (580)
S0469

>  <Name> (580)
ML216

>  <Synonyms> (580)
CID-49852229

>  <Target> (580)
DNA/RNA Synthesis

>  <Form> (580)
Free Base

>  <CAS> (580)
1430213-30-1

>  <URL> (580)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (581)
7084

>  <Formula> (581)
C17H15ClN2

>  <MolWeight> (581)
282.7674

>  <Cat> (581)
S6790

>  <Name> (581)
Ellipticine hydrochloride

>  <Synonyms> (581)
NSC 71795 hydrochloride, PZE

>  <Target> (581)
P450 (e.g. CYP17)

>  <Form> (581)
Hydrochloride

>  <CAS> (581)
5081-48-1

>  <URL> (581)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/01142113392D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (582)
7092

>  <Formula> (582)
C24H26N2O3S

>  <MolWeight> (582)
422.53984

>  <Cat> (582)
S6836

>  <Name> (582)
TH-257

>  <Synonyms> (582)
N/A

>  <Target> (582)
LIM kinase

>  <Form> (582)
Free Base

>  <CAS> (582)
2244678-29-1

>  <URL> (582)
http://www.selleckchem.com/products/th-257.html

$$$$

csChFnd80/01142113392D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
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  8 10  1  0  0  0  0
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 13 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 26 27  2  0  0  0  0
 25 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 28  1  0  0  0  0
 13 23  1  0  0  0  0
  1 16  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <Mol_ID> (583)
7093

>  <Formula> (583)
C20H19ClN6O2

>  <MolWeight> (583)
410.85686

>  <Cat> (583)
S6837

>  <Name> (583)
R-10015

>  <Synonyms> (583)
N/A

>  <Target> (583)
LIM kinase

>  <Form> (583)
Free Base

>  <CAS> (583)
2097938-51-5

>  <URL> (583)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/01142113392D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
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M  END
>  <Mol_ID> (584)
7098

>  <Formula> (584)
C10H13FN2O4

>  <MolWeight> (584)
244.2196232

>  <Cat> (584)
S6848

>  <Name> (584)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (584)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (584)
Reverse Transcriptas

>  <Form> (584)
Free Base

>  <CAS> (584)
25526-93-6

>  <URL> (584)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/01142113392D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 14 17  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 11 16  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (585)
7136

>  <Formula> (585)
C17H14Cl2F2N4OS

>  <MolWeight> (585)
431.2870664

>  <Cat> (585)
S0185

>  <Name> (585)
BMS-5

>  <Target> (585)
LIM kinase

>  <Form> (585)
free base

>  <CAS> (585)
1338247-35-0

>  <URL> (585)
http://www.selleckchem.com/products/bms-5.html

$$$$

csChFnd80/01142113392D

 23 25  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
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 10  5  2  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (586)
7149

>  <Formula> (586)
C16H17N5O2

>  <MolWeight> (586)
311.33848

>  <Cat> (586)
S0280

>  <Name> (586)
Madrasin

>  <Target> (586)
DNA/RNA Synthesis

>  <Form> (586)
free base

>  <CAS> (586)
374913-63-0

>  <URL> (586)
http://www.selleckchem.com/products/madrasin.html

$$$$

csChFnd80/01142113392D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (587)
7175

>  <Formula> (587)
C22H22F3N3O4

>  <MolWeight> (587)
449.4229896

>  <Cat> (587)
S0709

>  <Name> (587)
Tubastatin A TFA

>  <Target> (587)
HDAC

>  <Form> (587)
trifluoroacetate

>  <CAS> (587)
1239262-52-2

>  <URL> (587)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/01142113392D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 17 22  2  0  0  0  0
 15 17  1  0  0  0  0
 20 23  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (588)
7196

>  <Formula> (588)
C18H21N3OS

>  <MolWeight> (588)
327.44384

>  <Cat> (588)
S2176

>  <Name> (588)
Tenovin-3

>  <Target> (588)
Sirtuin

>  <Form> (588)
free base

>  <CAS> (588)
1011301-27-1

>  <URL> (588)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/01142113392D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 13  2  1  1  0  0  0
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 26  3  1  1  0  0  0
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  4 32  1  0  0  0  0
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 10 11  1  0  0  0  0
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (589)
7212

>  <Formula> (589)
C26H34O6

>  <MolWeight> (589)
442.54456

>  <Cat> (589)
S3224

>  <Name> (589)
Cinobufagin

>  <Target> (589)
ATM/ATR

>  <Form> (589)
free base

>  <CAS> (589)
470-37-1

>  <URL> (589)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/01142113392D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (590)
7216

>  <Formula> (590)
C29H41ClN2O4

>  <MolWeight> (590)
517.09984

>  <Cat> (590)
S3233

>  <Name> (590)
Emetine hydrochloride

>  <Target> (590)
HIF

>  <Form> (590)
hydrochloride

>  <CAS> (590)
14198-59-5

>  <URL> (590)
http://www.selleckchem.com/products/emetine-hydrochloride.html

$$$$

csChFnd80/01142113392D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (591)
7241

>  <Formula> (591)
C16H18O9

>  <MolWeight> (591)
354.30872

>  <Cat> (591)
S3262

>  <Name> (591)
Scopolin

>  <Target> (591)
Sirtuin

>  <Form> (591)
free base

>  <CAS> (591)
531-44-2

>  <URL> (591)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/01142113392D

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    7.2704    0.0000    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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
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 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 16 24  2  0  0  0  0
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 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (592)
7250

>  <Formula> (592)
C30H16O8

>  <MolWeight> (592)
504.44324

>  <Cat> (592)
S3273

>  <Name> (592)
Hypericin

>  <Target> (592)
MAO

>  <Form> (592)
free base

>  <CAS> (592)
548-04-9

>  <URL> (592)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/01142113392D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (593)
7252

>  <Formula> (593)
C12H16O4

>  <MolWeight> (593)
224.25304

>  <Cat> (593)
S3275

>  <Name> (593)
Senkyunolide I

>  <Target> (593)
ERK

>  <Form> (593)
free base

>  <CAS> (593)
94596-28-8

>  <URL> (593)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/01142113392D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
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 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (594)
7290

>  <Formula> (594)
C27H33ClN2O4

>  <MolWeight> (594)
485.01492

>  <Cat> (594)
S6760

>  <Name> (594)
LM22B-10

>  <Target> (594)
Trk receptor

>  <Form> (594)
free base

>  <CAS> (594)
342777-54-2

>  <URL> (594)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/01142113392D

 18 16  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  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (595)
7303

>  <Formula> (595)
C5H7N6NaO5S

>  <MolWeight> (595)
286.20105

>  <Cat> (595)
S6854

>  <Name> (595)
Triazavirin

>  <Target> (595)
Nucleoside Analog/An

>  <Form> (595)
free base

>  <CAS> (595)
928659-17-0

>  <URL> (595)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/01142113392D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
  5 28  1  0  0  0  0
 30 31  1  0  0  0  0
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 36 25  1  0  0  0  0
M  END
>  <Mol_ID> (596)
7311

>  <Formula> (596)
C26H29N5O4S

>  <MolWeight> (596)
507.60456

>  <Cat> (596)
S6880

>  <Name> (596)
SRT-1460

>  <Target> (596)
Sirtuin

>  <Form> (596)
free base

>  <CAS> (596)
925432-73-1

>  <URL> (596)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/01142113392D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (597)
7312

>  <Formula> (597)
C20H11N5OS

>  <MolWeight> (597)
369.39924

>  <Cat> (597)
S6882

>  <Name> (597)
HI-TOPK-032

>  <Target> (597)
TOPK

>  <Form> (597)
free base

>  <CAS> (597)
487020-03-1

>  <URL> (597)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/01142113392D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 17 18  2  0  0  0  0
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 24 25  2  0  0  0  0
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  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (598)
7317

>  <Formula> (598)
C15H13F3N6O2

>  <MolWeight> (598)
366.2979296

>  <Cat> (598)
S6893

>  <Name> (598)
PIN1 inhibitor API-1

>  <Target> (598)
DNA/RNA Synthesis

>  <Form> (598)
free base

>  <CAS> (598)
680622-70-2

>  <URL> (598)
http://www.selleckchem.com/products/pin1-inhibitor-api-1.html

$$$$

csChFnd80/01142113392D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (599)
7340

>  <Formula> (599)
C20H16Cl3N3O4

>  <MolWeight> (599)
468.71774

>  <Cat> (599)
S8850

>  <Name> (599)
JH-RE-06

>  <Target> (599)
DNA/RNA Synthesis

>  <Form> (599)
free base

>  <CAS> (599)
1361227-90-8

>  <URL> (599)
http://www.selleckchem.com/products/jh-re-06.html

$$$$

csChFnd80/01142113392D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (600)
7352

>  <Formula> (600)
C20H15F3N2O5

>  <MolWeight> (600)
420.3387096

>  <Cat> (600)
S8977

>  <Name> (600)
BCH001

>  <Target> (600)
DNA/RNA Synthesis

>  <Form> (600)
free base

>  <CAS> (600)
384859-58-9

>  <URL> (600)
http://www.selleckchem.com/products/bch001.html

$$$$

csChFnd80/01142113392D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
7355

>  <Formula> (601)
C19H23FN2O3S

>  <MolWeight> (601)
378.4609232

>  <Cat> (601)
S8992

>  <Name> (601)
RBN012759

>  <Target> (601)
PARP

>  <Form> (601)
free base

>  <CAS> (601)
2360851-29-0

>  <URL> (601)
http://www.selleckchem.com/products/rbn012759.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (602)
7364

>  <Formula> (602)
C15H12O3

>  <MolWeight> (602)
240.25398

>  <Cat> (602)
S9634

>  <Name> (602)
Phenoxodiol (Haginin E)

>  <Target> (602)
Caspase

>  <Form> (602)
free base

>  <CAS> (602)
81267-65-4

>  <URL> (602)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (603)
7365

>  <Formula> (603)
C25H29F2N9O3

>  <MolWeight> (603)
541.5530664

>  <Cat> (603)
S9639

>  <Name> (603)
VX-803 (M4344)

>  <Target> (603)
ATM/ATR

>  <Form> (603)
free base

>  <CAS> (603)
1613191-99-3

>  <URL> (603)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/01142113392D

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>  <Mol_ID> (604)
7368

>  <Formula> (604)
C25H27F2N4O8P

>  <MolWeight> (604)
580.4744474

>  <Cat> (604)
S9649

>  <Name> (604)
Acelarin (NUC-1031)

>  <Target> (604)
DNA/RNA Synthesis

>  <Form> (604)
free base

>  <CAS> (604)
840506-29-8

>  <URL> (604)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/01142113392D

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   10.1252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.8607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    7.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.5211    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (605)
7376

>  <Formula> (605)
C33H38N4O6

>  <MolWeight> (605)
586.67802

>  <Cat> (605)
S1198

>  <Name> (605)
Irinotecan

>  <Synonyms> (605)
CPT-11

>  <Target> (605)
Topoisomerase

>  <Form> (605)
Free Base

>  <CAS> (605)
97682-44-5

>  <URL> (605)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/01142113392D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (606)
7378

>  <Formula> (606)
C5H5N5

>  <MolWeight> (606)
135.1267

>  <Cat> (606)
S1981

>  <Name> (606)
Adenine

>  <Synonyms> (606)
N/A

>  <Target> (606)
DNA/RNA Synthesis

>  <Form> (606)
Free Base

>  <CAS> (606)
73-24-5

>  <URL> (606)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/01142113392D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (607)
7389

>  <Formula> (607)
C15H12N2O2

>  <MolWeight> (607)
252.26798

>  <Cat> (607)
S0519

>  <Name> (607)
BYK204165

>  <Synonyms> (607)
N/A

>  <Target> (607)
PARP

>  <Form> (607)
Free Base

>  <CAS> (607)
1104546-89-5

>  <URL> (607)
https://www.selleckchem.com/products/byk204165.html

$$$$

csChFnd80/01142113392D

 23 26  0  0  0  0  0  0  0  0999 V2000
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   10.1214    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 16 20  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (608)
7399

>  <Formula> (608)
C20H16N2O

>  <MolWeight> (608)
300.35384

>  <Cat> (608)
S0732

>  <Name> (608)
GeA-69

>  <Synonyms> (608)
N/A

>  <Target> (608)
PARP

>  <Form> (608)
Free Base

>  <CAS> (608)
2143475-98-1

>  <URL> (608)
https://www.selleckchem.com/products/gea-69.html

$$$$

csChFnd80/01142113392D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  1  0  0  0
 14 20  1  6  0  0  0
 10 12  1  0  0  0  0
  4  9  1  0  0  0  0
 12 21  1  1  0  0  0
M  END
>  <Mol_ID> (609)
7407

>  <Formula> (609)
C15H23NO4

>  <MolWeight> (609)
281.34742

>  <Cat> (609)
S7418

>  <Name> (609)
Cycloheximide

>  <Synonyms> (609)
Actidione, Naramycin A, CHX

>  <Target> (609)
Others

>  <Form> (609)
Free Base

>  <CAS> (609)
66-81-9

>  <URL> (609)
https://www.selleckchem.com/products/cycloheximide.html

$$$$

csChFnd80/01142113392D

 80 89  0  0  0  0  0  0  0  0999 V2000
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   23.0779    9.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (610)
7418

>  <Formula> (610)
C51H82O21

>  <MolWeight> (610)
1031.18418

>  <Cat> (610)
S9156

>  <Name> (610)
Chonglou Saponin VII

>  <Synonyms> (610)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (610)
others

>  <Form> (610)
Free Base

>  <CAS> (610)
68124-04-9

>  <URL> (610)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/01142113392D

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M  END
>  <Mol_ID> (611)
7434

>  <Formula> (611)
C47H76O16

>  <MolWeight> (611)
897.09674

>  <Cat> (611)
S9262

>  <Name> (611)
Raddeanin A

>  <Synonyms> (611)
Raddeanin R3, NSC382873

>  <Target> (611)
HDAC

>  <Form> (611)
Free Base

>  <CAS> (611)
89412-79-3

>  <URL> (611)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/01142113392D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  1  0  0  0
  3 13  1  0  0  0  0
 17  4  1  1  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (612)
7455

>  <Formula> (612)
C11H16N4O4

>  <MolWeight> (612)
268.26914

>  <Cat> (612)
S9521

>  <Name> (612)
Pentostatin

>  <Synonyms> (612)
N/A

>  <Target> (612)
DNA/RNA synthesis

>  <Form> (612)
Free Base

>  <CAS> (612)
53910-25-1

>  <URL> (612)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/01142113392D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 21  1  0  0  0  0
 14 18  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (613)
7463

>  <Formula> (613)
C21H23Cl2N5O

>  <MolWeight> (613)
432.34622

>  <Cat> (613)
S0063

>  <Name> (613)
RG3039

>  <Synonyms> (613)
PF-06687859, PF 6687859, Quinazoline 495

>  <Target> (613)
DNA/RNA Synthesis

>  <Form> (613)
Free Base

>  <CAS> (613)
1005504-62-0

>  <URL> (613)
https://www.selleckchem.com/products/rg3039.html

$$$$

csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (614)
7476

>  <Formula> (614)
C17H13NO2

>  <MolWeight> (614)
263.29062

>  <Cat> (614)
S0148

>  <Name> (614)
HAMNO

>  <Synonyms> (614)
NSC-111847

>  <Target> (614)
ATM/ATR

>  <Form> (614)
Free Base

>  <CAS> (614)
138736-73-9

>  <URL> (614)
https://www.selleckchem.com/products/nsc111847.html

$$$$

csChFnd80/01142113392D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 18 20  2  0  0  0  0
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 23 25  2  0  0  0  0
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 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (615)
7494

>  <Formula> (615)
C22H16N2O5S

>  <MolWeight> (615)
420.43784

>  <Cat> (615)
S0283

>  <Name> (615)
COH-29

>  <Synonyms> (615)
RNR Inhibitor COH29

>  <Target> (615)
RNR

>  <Form> (615)
Free Base

>  <CAS> (615)
1190932-38-7

>  <URL> (615)
https://www.selleckchem.com/products/coh-29.html

$$$$

csChFnd80/01142113392D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  3 10  1  0  0  0  0
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 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (616)
7527

>  <Formula> (616)
C16H12ClNO

>  <MolWeight> (616)
269.72558

>  <Cat> (616)
S0780

>  <Name> (616)
Oncrasin-1

>  <Synonyms> (616)
N/A

>  <Target> (616)
DNA/RNA Synthesis. Ras. PKC

>  <Form> (616)
Free Base

>  <CAS> (616)
75629-57-1

>  <URL> (616)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/01142113392D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (617)
7544

>  <Formula> (617)
C18H16O5

>  <MolWeight> (617)
312.31664

>  <Cat> (617)
S0913

>  <Name> (617)
4',5,7-Trimethoxyflavone

>  <Synonyms> (617)
5,?7,?4'-Trimethoxyflavone, TMF

>  <Target> (617)
apoptosis related. Caspase. PARP.

>  <Form> (617)
Free Base

>  <CAS> (617)
5631-70-9

>  <URL> (617)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/01142113392D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3371    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   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
   10.9123    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5495    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  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
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (618)
7555

>  <Formula> (618)
C22H33N3O4

>  <MolWeight> (618)
403.51512

>  <Cat> (618)
S1313

>  <Name> (618)
GSK3117391

>  <Synonyms> (618)
GSK3117391A, HDAC-IN-3

>  <Target> (618)
HDAC

>  <Form> (618)
Free Base

>  <CAS> (618)
1018673-42-1

>  <URL> (618)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/01142113392D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    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
    2.4248    0.0000    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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (619)
7582

>  <Formula> (619)
C10H18O

>  <MolWeight> (619)
154.24932

>  <Cat> (619)
S3009

>  <Name> (619)
Menthone

>  <Synonyms> (619)
N/A

>  <Target> (619)
DNA/RNA Synthesis

>  <Form> (619)
Free Base

>  <CAS> (619)
10458-14-7

>  <URL> (619)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/01142113392D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (620)
7674

>  <Formula> (620)
C2H5O5P

>  <MolWeight> (620)
140.031861

>  <Cat> (620)
S3356

>  <Name> (620)
Phosphonoacetic acid

>  <Synonyms> (620)
PAA

>  <Target> (620)
Anti-infection. DNA/RNA Synthesis

>  <Form> (620)
Free Base

>  <CAS> (620)
4408-78-0

>  <URL> (620)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/01142113392D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    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
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0706    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (621)
7677

>  <Formula> (621)
C24H38O4

>  <MolWeight> (621)
390.55612

>  <Cat> (621)
S3360

>  <Name> (621)
Bis(2-ethylhexyl) phthalate

>  <Synonyms> (621)
Dioctyl phthalate, DOP, Diplast O, ESBO-D 82, Ergoplast FDO, Ergoplast

>  <Target> (621)
DNA/RNA Synthesis

>  <Form> (621)
Phthalate

>  <CAS> (621)
117-81-7

>  <URL> (621)
https://www.selleckchem.com/products/bis-2-ethylhexyl-phthalate.html

$$$$

csChFnd80/01142113392D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   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 C   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
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (622)
7685

>  <Formula> (622)
C9H12N2Na2O12P2

>  <MolWeight> (622)
448.124842

>  <Cat> (622)
S3368

>  <Name> (622)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (622)
UDP disodium salt

>  <Target> (622)
P2 Receptor

>  <Form> (622)
Disodium salt

>  <CAS> (622)
27821-45-0

>  <URL> (622)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/01142113392D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3997    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
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 11  5  1  6  0  0  0
 12  6  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (623)
7710

>  <Formula> (623)
C6H14O8S2

>  <MolWeight> (623)
278.30056

>  <Cat> (623)
S6958

>  <Name> (623)
Treosulfan

>  <Synonyms> (623)
NSC 39069, Treosulphan

>  <Target> (623)
DNA alkylator

>  <Form> (623)
Free Base

>  <CAS> (623)
299-75-2

>  <URL> (623)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/01142113392D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    2.4291    3.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 20  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (624)
7722

>  <Formula> (624)
C20H23F6N7O3

>  <MolWeight> (624)
523.4321392

>  <Cat> (624)
S8993

>  <Name> (624)
RBN-2397

>  <Synonyms> (624)
N/A

>  <Target> (624)
PARP

>  <Form> (624)
Free Base

>  <CAS> (624)
2381037-82-5

>  <URL> (624)
https://www.selleckchem.com/products/rbn-2397.html

$$$$

csChFnd80/01142113392D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (625)
7744

>  <Formula> (625)
C22H16F4N6O2

>  <MolWeight> (625)
472.3950528

>  <Cat> (625)
S9712

>  <Name> (625)
Fluzoparib (SHR-3162)

>  <Synonyms> (625)
HS10160

>  <Target> (625)
PARP

>  <Form> (625)
Free Base

>  <CAS> (625)
1358715-18-0

>  <URL> (625)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/01142113392D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  8 12  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (626)
7746

>  <Formula> (626)
C19H15Cl2NO3

>  <MolWeight> (626)
376.2333

>  <Cat> (626)
S9718

>  <Name> (626)
TK216

>  <Synonyms> (626)
N/A

>  <Target> (626)
DNA/RNA Synthesis

>  <Form> (626)
Free Base

>  <CAS> (626)
1903783-48-1

>  <URL> (626)
https://www.selleckchem.com/products/tk216.html

$$$$
