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>  <URL> (3)
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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

>  <Name> (4)
Axitinib

>  <Synonyms> (4)
AG 013736

>  <Target> (4)
VEGFR, PDGFR, c-Kit

>  <Form> (4)
Free Base

>  <CAS> (4)
319460-85-0

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

$$$$
untitled.cdx
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>  <Mol_ID> (5)
5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
Src, Bcr-Abl

>  <Form> (5)
Free Base

>  <CAS> (5)
379231-04-6

>  <URL> (5)
http://www.selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
AZD6244 (Selumetinib)

>  <Synonyms> (6)
ARRY-142886 

>  <Target> (6)
MEK

>  <Form> (6)
Free Base

>  <CAS> (6)
606143-52-6

>  <URL> (6)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

>  <Name> (7)
Nintedanib (BIBF 1120)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
VEGFR, PDGFR, FGFR

>  <Form> (7)
Free Base

>  <CAS> (7)
656247-17-5

>  <URL> (7)
http://www.selleckchem.com/products/BIBF1120.html

$$$$
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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
S1013

>  <Name> (8)
Bortezomib (Velcade)

>  <Synonyms> (8)
MG-341, PS-341

>  <Target> (8)
Proteasome

>  <Form> (8)
Free Base

>  <CAS> (8)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/11271915322D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C25H27FN4O3

>  <MolWeight> (9)
450.5052832

>  <Cat> (9)
S1017

>  <Name> (9)
Cediranib (AZD2171)

>  <Synonyms> (9)
Recentin 

>  <Target> (9)
VEGFR, Flt

>  <Form> (9)
Free Base

>  <CAS> (9)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C17H14ClF2IN2O2

>  <MolWeight> (10)
478.6595364

>  <Cat> (10)
S1020

>  <Name> (10)
CI-1040 (PD184352)

>  <Synonyms> (10)
N/A 

>  <Target> (10)
MEK 

>  <Form> (10)
Free Base

>  <CAS> (10)
212631-79-3

>  <URL> (10)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C22H26ClN7O2S

>  <MolWeight> (11)
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>  <Cat> (11)
S1021

>  <Name> (11)
Dasatinib

>  <Synonyms> (11)
BMS-354825

>  <Target> (11)
Src, Bcr-Abl, c-Kit

>  <Form> (11)
Free Base

>  <CAS> (11)
302962-49-8

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

$$$$
untitled.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C53H84NO14P

>  <MolWeight> (12)
990.206121

>  <Cat> (12)
S1022

>  <Name> (12)
Deforolimus (MK-8669) 

>  <Synonyms> (12)
AP23573, MK-8669

>  <Target> (12)
mTOR

>  <Form> (12)
Free Base

>  <CAS> (12)
572924-54-0

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

$$$$

csChFnd80/11271915322D

 29 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (13)
13

>  <Formula> (13)
C21H21FN6O

>  <MolWeight> (13)
392.4294432

>  <Cat> (13)
S1018

>  <Name> (13)
Dovitinib (TKI-258, CHIR-258)

>  <Synonyms> (13)
N/A

>  <Target> (13)
c-Kit, FGFR, Flt, VEGFR, PDGFR 

>  <Form> (13)
Free base

>  <CAS> (13)
405169-16-6

>  <URL> (13)
http://www.selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (14)
14

>  <Formula> (14)
C22H24ClFN4O3

>  <MolWeight> (14)
446.9023632

>  <Cat> (14)
S1025

>  <Name> (14)
Gefitinib (ZD1839)

>  <Synonyms> (14)
N/A

>  <Target> (14)
EGFR

>  <Form> (14)
Free Base

>  <CAS> (14)
184475-35-2

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C43H42ClFN4O10S3

>  <MolWeight> (15)
925.4607832

>  <Cat> (15)
S1028

>  <Name> (15)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (15)
GW-57201

>  <Target> (15)
EGFR, HER2

>  <Form> (15)
Ditosylat

>  <CAS> (15)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C13H13N3O3

>  <MolWeight> (16)
259.26062

>  <Cat> (16)
S1029

>  <Name> (16)
Lenalidomide (CC-5013)

>  <Synonyms> (16)
CC-5013

>  <Target> (16)
TNF-alpha

>  <Form> (16)
Free Base

>  <CAS> (16)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C21H23N3O2

>  <MolWeight> (17)
349.42622

>  <Cat> (17)
S1030

>  <Name> (17)
Panobinostat (LBH589)

>  <Synonyms> (17)
N/A 

>  <Target> (17)
HDAC 

>  <Form> (17)
Free Base

>  <CAS> (17)
404950-80-7

>  <URL> (17)
http://www.selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/11271915322D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C22H29N5O9P2

>  <MolWeight> (18)
569.441282

>  <Cat> (18)
S1032

>  <Name> (18)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (18)
AMG-706

>  <Target> (18)
VEGFR, PDGFR, c-Kit

>  <Form> (18)
Diphosphate

>  <CAS> (18)
857876-30-3

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

$$$$
untitled.cdx
csChFnd80/11271915322D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C28H22F3N7O

>  <MolWeight> (19)
529.5157896

>  <Cat> (19)
S1033

>  <Name> (19)
Nilotinib (AMN-107)

>  <Synonyms> (19)
Tasigna 

>  <Target> (19)
Bcr-Abl

>  <Form> (19)
Free Base

>  <CAS> (19)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C21H24ClN7O2S

>  <MolWeight> (20)
473.97896

>  <Cat> (20)
S1035

>  <Name> (20)
Pazopanib HCl

>  <Synonyms> (20)
GW786034

>  <Target> (20)
VEGFR, PDGFR, c-Kit

>  <Form> (20)
Hydrochloride

>  <CAS> (20)
635702-64-6

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

$$$$
untitled.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C16H14F3IN2O4

>  <MolWeight> (21)
482.1930396

>  <Cat> (21)
S1036

>  <Name> (21)
PD0325901

>  <Synonyms> (21)
N/A

>  <Target> (21)
MEK 

>  <Form> (21)
Free Base

>  <CAS> (21)
391210-10-9

>  <URL> (21)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C4H8Na2O6S4

>  <MolWeight> (22)
326.34226

>  <Cat> (22)
S1201

>  <Name> (22)
Dimesna

>  <Synonyms> (22)
BNP7787, Tavocept, BioNumerik

>  <Target> (22)
Others

>  <Form> (22)
Disodium salt

>  <CAS> (22)
16208-51-8

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

$$$$
AR-42.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C18H20N2O3

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OSU-HDAC42

>  <Target> (23)
HDAC 

>  <Form> (23)
Free Base

>  <CAS> (23)
935881-37-1

>  <URL> (23)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (24)
24

>  <Formula> (24)
C19H16N4O3

>  <MolWeight> (24)
348.35534

>  <Cat> (24)
S1038

>  <Name> (24)
PI-103

>  <Synonyms> (24)
N/A

>  <Target> (24)
DNA-PK, PI3K, mTOR

>  <Form> (24)
Free Base

>  <CAS> (24)
371935-74-9

>  <URL> (24)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C51H79NO13

>  <MolWeight> (25)
914.17186

>  <Cat> (25)
S1039

>  <Name> (25)
Rapamycin (Sirolimus)

>  <Synonyms> (25)
N/A 

>  <Target> (25)
mTOR 

>  <Form> (25)
Free Base

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

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

$$$$

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>  <Mol_ID> (26)
26

>  <Formula> (26)
C28H24ClF3N4O6S

>  <MolWeight> (26)
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>  <Cat> (26)
S1040

>  <Name> (26)
Sorafenib Tosylate

>  <Synonyms> (26)
Bay 43-9006 

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

>  <Form> (26)
Tosylate

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

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

$$$$
untitled.cdx
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>  <Mol_ID> (27)
27

>  <Formula> (27)
C15H13N3S

>  <MolWeight> (27)
267.34882

>  <Cat> (27)
S1041

>  <Name> (27)
STF-62247

>  <Synonyms> (27)
N/A

>  <Target> (27)
Others

>  <Form> (27)
Free Base

>  <CAS> (27)
315702-99-9

>  <URL> (27)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (28)
28

>  <Formula> (28)
C14H20N2O3

>  <MolWeight> (28)
264.3202

>  <Cat> (28)
S1047

>  <Name> (28)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (28)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (28)
HDAC

>  <Form> (28)
Free Base

>  <CAS> (28)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (29)
29

>  <Formula> (29)
C23H28N8OS

>  <MolWeight> (29)
464.58642

>  <Cat> (29)
S1048

>  <Name> (29)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (29)
N/A 

>  <Target> (29)
Aurora Kinase

>  <Form> (29)
Free Base

>  <CAS> (29)
639089-54-6

>  <URL> (29)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (30)
30

>  <Formula> (30)
C14H23Cl2N3O

>  <MolWeight> (30)
320.25792

>  <Cat> (30)
S1049

>  <Name> (30)
Y-27632 2HCl

>  <Synonyms> (30)
N/A

>  <Target> (30)
ROCK

>  <Form> (30)
Dihydrochloride

>  <CAS> (30)
129830-38-2

>  <URL> (30)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
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>  <Mol_ID> (31)
31

>  <Formula> (31)
C19H20N4O2S2

>  <MolWeight> (31)
400.5177

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S1052

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Elesclomol (STA-4783)

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STA-4783

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HSP

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Free Base

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488832-69-5

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

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C21H20N4O3

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Entinostat (MS-275, SNDX-275)

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SNDX-275

>  <Target> (32)
HDAC 

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Free Base

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209783-80-2

>  <URL> (32)
http://www.selleckchem.com/products/MS-275.html

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C32H29N5O2

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S1055

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Enzastaurin (LY317615)

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N/A 

>  <Target> (33)
PKC 

>  <Form> (33)
Free Base

>  <CAS> (33)
170364-57-5

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

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34

>  <Formula> (34)
C21H23N3O4S

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>  <Name> (34)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (34)
N/A 

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Bcl-2 

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Mesylate

>  <CAS> (34)
803712-79-0

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

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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C24H23FN4O3

>  <MolWeight> (35)
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>  <Cat> (35)
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>  <Name> (35)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (35)
KU-0059436 

>  <Target> (35)
PARP 

>  <Form> (35)
Free Base

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

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

$$$$
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>  <Mol_ID> (36)
36

>  <Formula> (36)
C30H30Cl2N4O4

>  <MolWeight> (36)
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>  <Cat> (36)
S1061

>  <Name> (36)
Nutlin-3

>  <Synonyms> (36)
N/A

>  <Target> (36)
Mdm2

>  <Form> (36)
Free Base

>  <CAS> (36)
548472-68-0

>  <URL> (36)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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>  <Mol_ID> (37)
37

>  <Formula> (37)
C28H30N6OS

>  <MolWeight> (37)
498.6424

>  <Cat> (37)
S1064

>  <Name> (37)
Masitinib (AB1010)

>  <Synonyms> (37)
N/A 

>  <Target> (37)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (37)
Free Base

>  <CAS> (37)
790299-79-5

>  <URL> (37)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
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>  <Mol_ID> (38)
38

>  <Formula> (38)
C23H27N7O3S2

>  <MolWeight> (38)
513.63558

>  <Cat> (38)
S1065

>  <Name> (38)
Pictilisib (GDC-0941)

>  <Synonyms> (38)
RG7321

>  <Target> (38)
PI3K 

>  <Form> (38)
Free Base

>  <CAS> (38)
957054-30-7

>  <URL> (38)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
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TGF-beta/Smad

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Free Base

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301836-41-9

>  <URL> (39)
http://www.selleckchem.com/products/SB-431542.html

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>  <Mol_ID> (40)
40

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C26H31N3O5

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VER-52296

>  <Target> (40)
HSP

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Free Base

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747412-49-3

>  <URL> (40)
http://www.selleckchem.com/products/NVP-AUY922.html

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>  <Mol_ID> (41)
41

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N/A

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475110-96-4

>  <URL> (41)
http://www.selleckchem.com/products/ZSTK474.html

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280744-09-4

>  <URL> (42)
http://www.selleckchem.com/products/SB-216763.html

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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C21H16FN3OS

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S1076

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SB 203580

>  <Synonyms> (43)
N/A

>  <Target> (43)
p38 MAPK 

>  <Form> (43)
Free Base

>  <CAS> (43)
152121-47-6

>  <URL> (43)
http://www.selleckchem.com/products/SB-203580.html

$$$$
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>  <Mol_ID> (44)
44

>  <Formula> (44)
C20H14FN3O

>  <MolWeight> (44)
331.3430632

>  <Cat> (44)
S1077

>  <Name> (44)
SB202190 (FHPI)

>  <Synonyms> (44)
N/A

>  <Target> (44)
p38 MAPK 

>  <Form> (44)
Free Base

>  <CAS> (44)
152121-30-7

>  <URL> (44)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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>  <Mol_ID> (45)
45

>  <Formula> (45)
C25H23Cl2N5O

>  <MolWeight> (45)
480.38902

>  <Cat> (45)
S1078

>  <Name> (45)
MK-2206 dihydrochloride

>  <Synonyms> (45)
N/A

>  <Target> (45)
Akt

>  <Form> (45)
Dihydrochloride

>  <CAS> (45)
1032350-13-2

>  <URL> (45)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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>  <Mol_ID> (46)
46

>  <Formula> (46)
C28H30ClN5O4S

>  <MolWeight> (46)
568.0869

>  <Cat> (46)
S1080

>  <Name> (46)
SU11274

>  <Synonyms> (46)
PKI-SU11274

>  <Target> (46)
c-Met 

>  <Form> (46)
Free Base

>  <CAS> (46)
658084-23-2

>  <URL> (46)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C19H14Cl2N2O3S

>  <MolWeight> (47)
421.29706

>  <Cat> (47)
S1082

>  <Name> (47)
Vismodegib (GDC-0449)

>  <Synonyms> (47)
N/A 

>  <Target> (47)
Hedgehog, P-gp

>  <Form> (47)
Free Base

>  <CAS> (47)
879085-55-9

>  <URL> (47)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/11271915322D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C19H19FN4O3

>  <MolWeight> (48)
370.3775632

>  <Cat> (48)
S1084

>  <Name> (48)
Brivanib (BMS-540215)

>  <Synonyms> (48)
N/A 

>  <Target> (48)
VEGFR, FGFR

>  <Form> (48)
Free Base

>  <CAS> (48)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/11271915322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C15H14N2O4S

>  <MolWeight> (49)
318.34766

>  <Cat> (49)
S1085

>  <Name> (49)
Belinostat (PXD101)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
HDAC 

>  <Form> (49)
Free Base

>  <CAS> (49)
414864-00-9

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

$$$$
BSI-201.cdx
csChFnd80/11271915322D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C7H5IN2O3

>  <MolWeight> (50)
292.03067

>  <Cat> (50)
S1087

>  <Name> (50)
Iniparib (BSI-201)

>  <Synonyms> (50)
SAR240550 

>  <Target> (50)
PARP 

>  <Form> (50)
Free Base

>  <CAS> (50)
160003-66-7

>  <URL> (50)
http://www.selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
csChFnd80/11271915322D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C28H31N5O

>  <MolWeight> (51)
453.57864

>  <Cat> (51)
S1088

>  <Name> (51)
NVP-ADW742

>  <Synonyms> (51)
ADW742

>  <Target> (51)
IGF-1R

>  <Form> (51)
Free Base

>  <CAS> (51)
475488-23-4

>  <URL> (51)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/11271915322D

 29 31  0  0  0  0  0  0  0  0999 V2000
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1089283-49-7

>  <URL> (54)
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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C22H25N3O3

>  <MolWeight> (56)
379.4522

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S1095

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LAQ824 (Dacinostat)

>  <Synonyms> (56)
NVP-LAQ824

>  <Target> (56)
HDAC 

>  <Form> (56)
Free Base

>  <CAS> (56)
404951-53-7

>  <URL> (56)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

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>  <Mol_ID> (57)
57

>  <Formula> (57)
C19H21FN3O5P

>  <MolWeight> (57)
421.3593042

>  <Cat> (57)
S1098

>  <Name> (57)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (57)
AG-014447 

>  <Target> (57)
PARP 

>  <Form> (57)
Phosphate

>  <CAS> (57)
459868-92-9

>  <URL> (57)
http://www.selleckchem.com/products/AG-014699.html

$$$$
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>  <Mol_ID> (58)
58

>  <Formula> (58)
C25H15ClF2N4O2

>  <MolWeight> (58)
476.8620064

>  <Cat> (58)
S1100

>  <Name> (58)
MLN8054

>  <Synonyms> (58)
N/A

>  <Target> (58)
Aurora Kinase

>  <Form> (58)
Free Base

>  <CAS> (58)
869363-13-3

>  <URL> (58)
http://www.selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
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>  <Mol_ID> (59)
59

>  <Formula> (59)
C20H17Cl3N4

>  <MolWeight> (59)
419.73478

>  <Cat> (59)
S1101

>  <Name> (59)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (59)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (59)
VEGFR, c-Kit, Flt

>  <Form> (59)
Dihydrochloride

>  <CAS> (59)
212141-51-0

>  <URL> (59)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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Aurora Kinase

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331771-20-1

>  <URL> (60)
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>  <Target> (61)
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>  <Form> (61)
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957217-65-1

>  <URL> (61)
http://www.selleckchem.com/products/BTZ043.html

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>  <Form> (62)
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>  <CAS> (62)
905281-76-7

>  <URL> (62)
http://www.selleckchem.com/products/GDC-0879.html

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>  <Formula> (63)
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>  <Target> (63)
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>  <Form> (63)
Free Base

>  <CAS> (63)
154447-36-6

>  <URL> (63)
http://www.selleckchem.com/products/LY294002.html

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PDK-1

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Free Base

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742112-33-0

>  <URL> (64)
http://www.selleckchem.com/products/OSU-03012.html

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827318-97-8

>  <URL> (65)
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>  <MolWeight> (66)
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>  <Target> (66)
PLK

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755038-02-9

>  <URL> (66)
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>  <Synonyms> (67)
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c-Met, VEGFR

>  <Form> (67)
Free Base

>  <CAS> (67)
849217-64-7

>  <URL> (67)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
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>  <Mol_ID> (68)
68

>  <Formula> (68)
C19H13F2N7

>  <MolWeight> (68)
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>  <Cat> (68)
S1114

>  <Name> (68)
JNJ-38877605

>  <Synonyms> (68)
N/A

>  <Target> (68)
c-Met 

>  <Form> (68)
Free Base

>  <CAS> (68)
943540-75-8

>  <URL> (68)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
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csChFnd80/11271915322D

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>  <MolWeight> (69)
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>  <Cat> (69)
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>  <Name> (69)
Everolimus (RAD001)

>  <Synonyms> (69)
Certican, Zortress, Afinitor

>  <Target> (69)
mTOR

>  <Form> (69)
Free Base

>  <CAS> (69)
159351-69-6

>  <URL> (69)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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>  <Mol_ID> (70)
70

>  <Formula> (70)
C33H35NO6S

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TW-37

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N/A

>  <Target> (70)
Bcl-2 

>  <Form> (70)
Free Base

>  <CAS> (70)
877877-35-5

>  <URL> (70)
http://www.selleckchem.com/products/TW-37.html

$$$$
726169-73-9.cdx
csChFnd80/11271915322D

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Mocetinostat (MGCD0103)

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N/A 

>  <Target> (71)
HDAC 

>  <Form> (71)
Free Base

>  <CAS> (71)
726169-73-9

>  <URL> (71)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
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>  <Mol_ID> (72)
72

>  <Formula> (72)
C25H24ClN7OS

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>  <Name> (72)
SRT1720 HCl

>  <Synonyms> (72)
N/A

>  <Target> (72)
Sirtuin

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
1001645-58-4

>  <URL> (72)
http://www.selleckchem.com/products/SRT1720.html

$$$$
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73

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C7H8N2O

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INO-1001 (3-Aminobenzamide)

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N/A

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PARP 

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Free Base

>  <CAS> (73)
3544-24-9

>  <URL> (73)
http://www.selleckchem.com/products/INO-1001.html

$$$$
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74

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C27H20ClFN4O4

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>  <Name> (74)
MLN8237 (Alisertib)

>  <Synonyms> (74)
Alisertib

>  <Target> (74)
Aurora Kinase

>  <Form> (74)
Free Base

>  <CAS> (74)
1028486-01-2

>  <URL> (74)
http://www.selleckchem.com/products/MLN8237.html

$$$$
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>  <Formula> (75)
C28H24FN3O5

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Cabozantinib (XL184, BMS-907351)

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N/A

>  <Target> (75)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (75)
Free Base

>  <CAS> (75)
849217-68-1

>  <URL> (75)
http://www.selleckchem.com/products/XL184.html

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>  <Formula> (76)
C19H23N7O2

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>  <Cat> (76)
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>  <Name> (76)
AT9283

>  <Synonyms> (76)
N/A

>  <Target> (76)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (76)
Free Base

>  <CAS> (76)
896466-04-9

>  <URL> (76)
http://www.selleckchem.com/products/AT9283.html

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77

>  <Formula> (77)
C12H16O4S2

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N/A

>  <Target> (77)
Others

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Free Base

>  <CAS> (77)
59937-28-9 

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

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untitled.cdx
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Androgen Receptor 

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Free Base

>  <CAS> (78)
401900-40-1

>  <URL> (78)
http://www.selleckchem.com/products/Andarine.html

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   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
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 23 24  2  0  0  0  0
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 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C31H43N3O8

>  <MolWeight> (79)
585.68842

>  <Cat> (79)
S1141

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

>  <Synonyms> (79)
N/A 

>  <Target> (79)
HSP

>  <Form> (79)
Free Base

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

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

$$$$

csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
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 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 13  1  0  0  0  0
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M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C22H24FN5O4

>  <MolWeight> (80)
441.4554632

>  <Cat> (80)
S1138

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

>  <Synonyms> (80)
N/A 

>  <Target> (80)
VEGFR, FGFR

>  <Form> (80)
Alaninate

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

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

$$$$
17-DMAG.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C32H49ClN4O8

>  <MolWeight> (81)
653.20646

>  <Cat> (81)
S1142

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

>  <Synonyms> (81)
NSC 707545 

>  <Target> (81)
HSP

>  <Form> (81)
Hydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/11271915322D

 25 27  0  0  0  0  0  0  0  0999 V2000
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345627-80-7

>  <URL> (82)
http://www.selleckchem.com/products/SNS-032.html

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>  <Target> (83)
Aurora Kinase

>  <Form> (83)
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>  <CAS> (83)
722544-51-6

>  <URL> (83)
http://www.selleckchem.com/products/AZD1152-HQPA.html

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>  <Mol_ID> (84)
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>  <Formula> (84)
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>  <Cat> (84)
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>  <Name> (84)
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>  <Synonyms> (84)
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>  <Target> (84)
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>  <Form> (84)
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>  <CAS> (84)
114977-28-5

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

$$$$
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918505-84-7

>  <URL> (86)
http://www.selleckchem.com/products/PLX-4720.html

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CDK 

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186692-46-6 

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

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STAT

>  <Form> (88)
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501919-59-1

>  <URL> (88)
http://www.selleckchem.com/products/S31-201.html

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Capecitabine (Xeloda)

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Captabin 

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DNA/RNA Synthesis

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Free Base

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154361-50-9

>  <URL> (89)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

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N/A

>  <Target> (90)
Microtubule Associated

>  <Form> (90)
Free Base

>  <CAS> (90)
141430-65-1

>  <URL> (90)
http://www.selleckchem.com/products/ABT-751.html

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>  <Mol_ID> (91)
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>  <Formula> (91)
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TGX-221

>  <Synonyms> (91)
N/A

>  <Target> (91)
PI3K

>  <Form> (91)
Free Base

>  <CAS> (91)
663619-89-4

>  <URL> (91)
http://www.selleckchem.com/products/TGX-221.html

$$$$
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>  <Mol_ID> (92)
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>  <Formula> (92)
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CYC116

>  <Synonyms> (92)
N/A

>  <Target> (92)
Aurora Kinase, VEGFR

>  <Form> (92)
Free Base

>  <CAS> (92)
693228-63-6

>  <URL> (92)
http://www.selleckchem.com/products/CYC116.html

$$$$
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>  <Target> (93)
p53 

>  <Form> (93)
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>  <CAS> (93)
881202-45-5

>  <URL> (93)
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$$$$

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>  <Target> (96)
VDA

>  <Form> (96)
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>  <CAS> (96)
714272-27-2

>  <URL> (96)
http://www.selleckchem.com/products/NPI-2358.html

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755037-03-7

>  <URL> (98)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
XAV-939.cdx
csChFnd80/11271915322D

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99

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XAV-939

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N/A 

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Wnt/beta-catenin

>  <Form> (99)
Free Base

>  <CAS> (99)
284028-89-3

>  <URL> (99)
http://www.selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (100)
100

>  <Formula> (100)
C21H25N7

>  <MolWeight> (100)
375.4701

>  <Cat> (100)
S1181

>  <Name> (100)
ENMD-2076

>  <Synonyms> (100)
N/A 

>  <Target> (100)
Flt, Aurora Kinase, VEGFR

>  <Form> (100)
Tartaric Acid 

>  <CAS> (100)
934353-76-1

>  <URL> (100)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
BIBR1532.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (101)
101

>  <Formula> (101)
C21H17NO3

>  <MolWeight> (101)
331.36458

>  <Cat> (101)
S1186

>  <Name> (101)
BIBR1532

>  <Synonyms> (101)
N/A

>  <Target> (101)
Telomerase

>  <Form> (101)
Free Base

>  <CAS> (101)
321674-73-1

>  <URL> (101)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Aprepitant.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (102)
102

>  <Formula> (102)
C23H21F7N4O3

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>  <Cat> (102)
S1189

>  <Name> (102)
Aprepitant (MK-0869)

>  <Synonyms> (102)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (102)
Substance P

>  <Form> (102)
Free Base

>  <CAS> (102)
170729-80-3

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

$$$$
Fulvestrant.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C32H47F5O3S

>  <MolWeight> (103)
606.770796

>  <Cat> (103)
S1191

>  <Name> (103)
Fulvestrant (Faslodex)

>  <Synonyms> (103)
N/A 

>  <Target> (103)
Estrogen/progestogen Receptor

>  <Form> (103)
Free Base

>  <CAS> (103)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C21H22N4O6S

>  <MolWeight> (104)
458.48758

>  <Cat> (104)
S1192

>  <Name> (104)
Raltitrexed (Tomudex)

>  <Synonyms> (104)
N/A 

>  <Target> (104)
DNA/RNA Synthesis

>  <Form> (104)
Free Base

>  <CAS> (104)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C24H26N4O4

>  <MolWeight> (105)
434.48764

>  <Cat> (105)
S1194

>  <Name> (105)
CUDC-101

>  <Synonyms> (105)
N/A

>  <Target> (105)
HDAC, EGFR, HER2

>  <Form> (105)
Free Base

>  <CAS> (105)
1012054-59-9

>  <URL> (105)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/11271915322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C20H24O2

>  <MolWeight> (106)
296.40336

>  <Cat> (106)
S1196

>  <Name> (106)
Exemestane

>  <Synonyms> (106)
Aromasin

>  <Target> (106)
Aromatase

>  <Form> (106)
Free Base

>  <CAS> (106)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/11271915322D

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    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C10H12ClN5O3

>  <MolWeight> (107)
285.68698

>  <Cat> (107)
S1199

>  <Name> (107)
Cladribine

>  <Synonyms> (107)
Leustatin

>  <Target> (107)
DNA/RNA Synthesis

>  <Form> (107)
Free Base

>  <CAS> (107)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/11271915322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    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
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C8H12N4O4

>  <MolWeight> (108)
228.20528

>  <Cat> (108)
S1200

>  <Name> (108)
Decitabine

>  <Synonyms> (108)
Dacogen

>  <Target> (108)
DNA/RNA Synthesis

>  <Form> (108)
Free Base

>  <CAS> (108)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/11271915322D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C27H30F6N2O2

>  <MolWeight> (109)
528.5297192

>  <Cat> (109)
S1202

>  <Name> (109)
Dutasteride

>  <Synonyms> (109)
Avodart

>  <Target> (109)
5-alpha Reductase

>  <Form> (109)
Free Base

>  <CAS> (109)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 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  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C22H19ClN4O5

>  <MolWeight> (110)
454.86306

>  <Cat> (110)
S1207

>  <Name> (110)
Tivozanib (AV-951)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
VEGFR, c-Kit, PDGFR

>  <Form> (110)
Free Base

>  <CAS> (110)
475108-18-0

>  <URL> (110)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/11271915322D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   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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 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
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 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C27H30ClNO11

>  <MolWeight> (111)
579.9802

>  <Cat> (111)
S1208

>  <Name> (111)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (111)
N/A 

>  <Target> (111)
Topoisomerase

>  <Form> (111)
Hydrochloride

>  <CAS> (111)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/11271915322D

  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
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C4H3FN2O2

>  <MolWeight> (112)
130.0772232

>  <Cat> (112)
S1209

>  <Name> (112)
Adrucil (Fluorouracil)

>  <Synonyms> (112)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

>  <CAS> (112)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/11271915322D

 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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  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C20H22N8O5

>  <MolWeight> (113)
454.43928

>  <Cat> (113)
S1210

>  <Name> (113)
Abitrexate (Methotrexate)

>  <Synonyms> (113)
Methotrexate, Rheumatrex, Trexall

>  <Target> (113)
DHFR

>  <Form> (113)
Free Base

>  <CAS> (113)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/11271915322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C16H22Cl3N3O2

>  <MolWeight> (114)
394.72378

>  <Cat> (114)
S1212

>  <Name> (114)
Bendamustine HCL 

>  <Synonyms> (114)
Ribomustin, Treanda, SDX-105

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  7  8  1  0  0  0  0
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  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C11H15N5O5

>  <MolWeight> (115)
297.2673

>  <Cat> (115)
S1213

>  <Name> (115)
Nelarabine (Arranon)

>  <Synonyms> (115)
Arranon

>  <Target> (115)
DNA/RNA Synthesis 

>  <Form> (115)
Free Base

>  <CAS> (115)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 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> (116)
116

>  <Formula> (116)
C10H11ClFN5O3

>  <MolWeight> (116)
303.6774432

>  <Cat> (116)
S1218

>  <Name> (116)
Clofarabine

>  <Synonyms> (116)
Clolar, Evoltra

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <CAS> (116)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C22H16F3N3O2S

>  <MolWeight> (117)
443.4415496

>  <Cat> (117)
S1220

>  <Name> (117)
OSI-930

>  <Synonyms> (117)
N/A

>  <Target> (117)
c-Kit, VEGFR

>  <Form> (117)
Free Base

>  <CAS> (117)
728033-96-3

>  <URL> (117)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/11271915322D

 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
    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
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   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 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
 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> (118)
118

>  <Formula> (118)
C11H17ClN4O4

>  <MolWeight> (118)
304.73008

>  <Cat> (118)
S1222

>  <Name> (118)
Dexrazoxane Hydrochloride

>  <Synonyms> (118)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (118)
Others

>  <Form> (118)
Hydrochloride

>  <CAS> (118)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/11271915322D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    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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   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
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 34 39  1  6  0  0  0
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M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C27H30ClNO11

>  <MolWeight> (119)
579.9802

>  <Cat> (119)
S1223

>  <Name> (119)
Epirubicin Hydrochloride

>  <Synonyms> (119)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (119)
Topoisomerase 

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/11271915322D

 47 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C29H32O13

>  <MolWeight> (120)
588.55658

>  <Cat> (120)
S1225

>  <Name> (120)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (120)
Vepesid 

>  <Target> (120)
Topoisomerase

>  <Form> (120)
Free Base

>  <CAS> (120)
33419-42-0

>  <URL> (120)
http://www.selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/11271915322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C25H31N5O4

>  <MolWeight> (121)
465.54474

>  <Cat> (121)
S1226

>  <Name> (121)
Ku-0063794

>  <Synonyms> (121)
N/A

>  <Target> (121)
mTOR 

>  <Form> (121)
Free Base

>  <CAS> (121)
938440-64-3

>  <URL> (121)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/11271915322D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C28H28ClNO4S

>  <MolWeight> (122)
510.04422

>  <Cat> (122)
S1227

>  <Name> (122)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (122)
Raloxifene Hydrochloride, keoxifene

>  <Target> (122)
Estrogen/progestogen Receptor

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 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
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 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C10H13FN5O7P

>  <MolWeight> (123)
365.2116842

>  <Cat> (123)
S1229

>  <Name> (123)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (123)
N/A 

>  <Target> (123)
DNA/RNA Synthesis

>  <Form> (123)
Phosphate

>  <CAS> (123)
75607-67-9

>  <URL> (123)
http://www.selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C23H24ClN3O5

>  <MolWeight> (124)
457.90676

>  <Cat> (124)
S1231

>  <Name> (124)
Topotecan HCl

>  <Synonyms> (124)
Hycamtin, NSC 609699

>  <Target> (124)
Topoisomerase 

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/11271915322D

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    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C19H26O3

>  <MolWeight> (125)
302.40794

>  <Cat> (125)
S1233

>  <Name> (125)
2-Methoxyestradiol

>  <Synonyms> (125)
2-ME2

>  <Target> (125)
HIF

>  <Form> (125)
Free Base

>  <CAS> (125)
362-07-2

>  <URL> (125)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/11271915322D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C6H6N6O2

>  <MolWeight> (126)
194.15084

>  <Cat> (126)
S1237

>  <Name> (126)
Temozolomide

>  <Synonyms> (126)
Methazolastone, Temodar, Temodal

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Free Base

>  <CAS> (126)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/11271915322D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C23H21N5O3S

>  <MolWeight> (127)
447.50954

>  <Cat> (127)
S1244

>  <Name> (127)
Amuvatinib (MP-470)

>  <Synonyms> (127)
N/A 

>  <Target> (127)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (127)
Free Base

>  <CAS> (127)
850879-09-3

>  <URL> (127)
http://www.selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C12H9F3N2O2

>  <MolWeight> (128)
270.2072696

>  <Cat> (128)
S1247

>  <Name> (128)
Leflunomide

>  <Synonyms> (128)
Arava

>  <Target> (128)
Dehydrogenase

>  <Form> (128)
Free Base

>  <CAS> (128)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (129)
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>  <Formula> (129)
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JNJ-7706621

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N/A 

>  <Target> (129)
CDK, Aurora Kinase

>  <Form> (129)
Free Base

>  <CAS> (129)
443797-96-4

>  <URL> (129)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
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csChFnd80/11271915322D

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>  <Mol_ID> (130)
130

>  <Formula> (130)
C16H21NO2

>  <MolWeight> (130)
259.34344

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S1259

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Ramelteon

>  <Synonyms> (130)
TAK-375

>  <Target> (130)
MT Receptor

>  <Form> (130)
Free Base

>  <CAS> (130)
196597-26-9

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

$$$$
Celecoxib.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (131)
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>  <Formula> (131)
C17H14F3N3O2S

>  <MolWeight> (131)
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S1261

>  <Name> (131)
Celecoxib

>  <Synonyms> (131)
Celebrex, Celebra 

>  <Target> (131)
COX

>  <Form> (131)
Free Base

>  <CAS> (131)
169590-42-5

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

$$$$
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>  <Mol_ID> (132)
132

>  <Formula> (132)
C20H17ClF4N4O4S

>  <MolWeight> (132)
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>  <Cat> (132)
S1262

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BMS-708163 (Avagacestat)

>  <Synonyms> (132)
N/A 

>  <Target> (132)
Gamma-secretase

>  <Form> (132)
Free Base

>  <CAS> (132)
1146699-66-2

>  <URL> (132)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
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N/A

>  <Target> (133)
FGFR, VEGFR

>  <Form> (133)
Free Base

>  <CAS> (133)
219580-11-7

>  <URL> (133)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
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134

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C24H29N7O5

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495.53096

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S1266

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WYE-354

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N/A

>  <Target> (134)
mTOR 

>  <Form> (134)
Free Base

>  <CAS> (134)
1062169-56-5

>  <URL> (134)
http://www.selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (135)
135

>  <Formula> (135)
C23H18ClF2N3O3S

>  <MolWeight> (135)
489.9221264

>  <Cat> (135)
S1267

>  <Name> (135)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (135)
RO5185426

>  <Target> (135)
Raf 

>  <Form> (135)
Free Base

>  <CAS> (135)
918504-65-1

>  <URL> (135)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Altretamine.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (136)
136

>  <Formula> (136)
C9H18N6

>  <MolWeight> (136)
210.27942

>  <Cat> (136)
S1278

>  <Name> (136)
Altretamine (Hexalen)

>  <Synonyms> (136)
Hexalen

>  <Target> (136)
DNA alkylator

>  <Form> (136)
Free Base

>  <CAS> (136)
645-05-6

>  <URL> (136)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (137)
137

>  <Formula> (137)
C17H27N3O4S

>  <MolWeight> (137)
369.47898

>  <Cat> (137)
S1280

>  <Name> (137)
Amisulpride

>  <Synonyms> (137)
Solian

>  <Target> (137)
Dopamine Receptor

>  <Form> (137)
Free Base

>  <CAS> (137)
71675-85-9

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

$$$$
Carmofur.cdx
csChFnd80/11271915322D

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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
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M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C11H16FN3O3

>  <MolWeight> (138)
257.2614432

>  <Cat> (138)
S1289

>  <Name> (138)
Carmofur

>  <Synonyms> (138)
HCFU

>  <Target> (138)
Antimetabolites

>  <Form> (138)
Free Base

>  <CAS> (138)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/11271915322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C29H38O4

>  <MolWeight> (139)
450.60962

>  <Cat> (139)
S1290

>  <Name> (139)
Celastrol

>  <Synonyms> (139)
N/A

>  <Target> (139)
Proteasome

>  <Form> (139)
Free Base

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

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

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/11271915322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  8  1  0  0  0  0
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C18H20O2

>  <MolWeight> (140)
268.3502

>  <Cat> (140)
S1859

>  <Name> (140)
Diethylstilbestrol

>  <Synonyms> (140)
Stilbestrol

>  <Target> (140)
Estrogen/progestogen Receptor

>  <Form> (140)
Free Base

>  <CAS> (140)
56-53-1

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C10H8Cl3N3O

>  <MolWeight> (141)
292.54902

>  <Cat> (141)
S3172

>  <Name> (141)
Anagrelide hydrochloride 

>  <Synonyms> (141)
N/A

>  <Target> (141)
PDE

>  <Form> (141)
Hydrochloride 

>  <CAS> (141)
58579-51-4

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

$$$$
Hydroxyurea.cdx
csChFnd80/11271915322D

  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> (142)
142

>  <Formula> (142)
CH4N2O2

>  <MolWeight> (142)
76.05466

>  <Cat> (142)
S1896

>  <Name> (142)
Hydroxyurea (Cytodrox)

>  <Synonyms> (142)
Hydrea, Biosupressin

>  <Target> (142)
DNA/RNA Synthesis

>  <Form> (142)
Free Base

>  <CAS> (142)
127-07-1

>  <URL> (142)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
Nicotinamide.cdx
csChFnd80/11271915322D

  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
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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
    3.6331    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
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C6H6N2O

>  <MolWeight> (143)
122.12464

>  <Cat> (143)
S1899

>  <Name> (143)
Nicotinamide (Vitamin B3)

>  <Synonyms> (143)
Niacinamide

>  <Target> (143)
Sirtuin

>  <Form> (143)
Free Base

>  <CAS> (143)
98-92-0

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

$$$$
Flutamide .cdx
csChFnd80/11271915322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  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
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C11H11F3N2O3

>  <MolWeight> (144)
276.2118496

>  <Cat> (144)
S1908

>  <Name> (144)
Flutamide (Eulexin)

>  <Synonyms> (144)
Flutamin, Drogenil 

>  <Target> (144)
P450

>  <Form> (144)
Free Base

>  <CAS> (144)
13311-84-7

>  <URL> (144)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/11271915322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C24H25FNNaO4

>  <MolWeight> (145)
433.4477732

>  <Cat> (145)
S1909

>  <Name> (145)
Fluvastatin sodium (Lescol)

>  <Synonyms> (145)
Vastin

>  <Target> (145)
HMG-CoA Reductase

>  <Form> (145)
Sodium

>  <CAS> (145)
93957-55-2

>  <URL> (145)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Epothilone A.cdx
csChFnd80/11271915322D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C26H39NO6S

>  <MolWeight> (146)
493.65596

>  <Cat> (146)
S1297

>  <Name> (146)
Epothilone A

>  <Synonyms> (146)
N/A

>  <Target> (146)
Microtubule Associated

>  <Form> (146)
Free Base

>  <CAS> (146)
152044-53-6

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

$$$$
Floxuridine.cdx
csChFnd80/11271915322D

 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> (147)
147

>  <Formula> (147)
C9H11FN2O5

>  <MolWeight> (147)
246.1924432

>  <Cat> (147)
S1299

>  <Name> (147)
Floxuridine

>  <Synonyms> (147)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (147)
DNA/RNA Synthesis

>  <Form> (147)
Free Base

>  <CAS> (147)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/11271915322D

 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
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C8H9FN2O3

>  <MolWeight> (148)
200.1670632

>  <Cat> (148)
S1300

>  <Name> (148)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (148)
N/A

>  <Target> (148)
DNA/RNA Synthesis

>  <Form> (148)
Free Base

>  <CAS> (148)
17902-23-7

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

$$$$
Ifosfamide.cdx
csChFnd80/11271915322D

 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
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   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
    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
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C7H15Cl2N2O2P

>  <MolWeight> (149)
261.085961

>  <Cat> (149)
S1302

>  <Name> (149)
Ifosfamide

>  <Synonyms> (149)
Mitoxana, Ifex

>  <Target> (149)
DNA/RNA Synthesis

>  <Form> (149)
Free Base

>  <CAS> (149)
3778-73-2

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

$$$$
Megestrol Acetate.cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C24H32O4

>  <MolWeight> (150)
384.50848

>  <Cat> (150)
S1304

>  <Name> (150)
Megestrol Acetate

>  <Synonyms> (150)
Megace, Megace ES

>  <Target> (150)
Androgen Receptor

>  <Form> (150)
Free Base

>  <CAS> (150)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C5H4N4S

>  <MolWeight> (151)
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S1305

>  <Name> (151)
Mercaptopurine (6-MP)

>  <Synonyms> (151)
N/A

>  <Target> (151)
DNA/RNA Synthesis 

>  <Form> (151)
Free Base

>  <CAS> (151)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C8H15N3O7

>  <MolWeight> (152)
265.2206

>  <Cat> (152)
S1312

>  <Name> (152)
Streptozotocin (STZ)

>  <Synonyms> (152)
NSC-85998

>  <Target> (152)
DNA alkylator

>  <Form> (152)
Free Base

>  <CAS> (152)
18883-66-4

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

$$$$
ki16425.cdx
csChFnd80/11271915322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (153)
153

>  <Formula> (153)
C23H23ClN2O5S

>  <MolWeight> (153)
474.95712

>  <Cat> (153)
S1315

>  <Name> (153)
Ki16425

>  <Synonyms> (153)
N/A

>  <Target> (153)
LPA Receptor

>  <Form> (153)
Free Base

>  <CAS> (153)
355025-24-0 

>  <URL> (153)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Costunolide.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (154)
154

>  <Formula> (154)
C15H20O2

>  <MolWeight> (154)
232.3181

>  <Cat> (154)
S1319

>  <Name> (154)
Costunolide

>  <Synonyms> (154)
N/A

>  <Target> (154)
Telomerase

>  <Form> (154)
Free Base

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

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

$$$$
Dexamethasone.cdx
csChFnd80/11271915322D

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Dexamethasone

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IL Receptor

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Free Base

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18296

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

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156

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Lodine, Lodine XL

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COX
COX

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Free Base

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41340-25-4

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

$$$$
Genistein.cdx
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C15H10O5

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S1342

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Genistein

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N/A

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Topoisomerase
EGFR

>  <Form> (157)
Free Base

>  <CAS> (157)
446-72-0

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

$$$$
Ginkgolide B.cdx
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>  <Mol_ID> (158)
158

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Ginkgolide B

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PAFR

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Free Base

>  <CAS> (158)
15291-77-7

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

$$$$
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TG100-115

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PI3K

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Free Base

>  <CAS> (159)
677297-51-7

>  <URL> (159)
http://www.selleckchem.com/products/TG100-115.html

$$$$
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160

>  <Formula> (160)
C16H14F3N3O2S

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Lansoprazole

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>  <Target> (160)
Proton Pump

>  <Form> (160)
Free Base

>  <CAS> (160)
103577-45-3

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

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N/A

>  <Target> (161)
c-Met, VEGFR, Tie-2 

>  <Form> (161)
Free Base

>  <CAS> (161)
875337-44-3

>  <URL> (161)
http://www.selleckchem.com/products/MGCD-265.html

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>  <Mol_ID> (162)
162

>  <Formula> (162)
C21H24NNaO8S

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>  <Cat> (162)
S1362

>  <Name> (162)
Rigosertib (ON-01910)

>  <Synonyms> (162)
ON-01910

>  <Target> (162)
PLK

>  <Form> (162)
Sodium Salt

>  <CAS> (162)
1225497-78-8

>  <URL> (162)
http://www.selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/11271915322D

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163

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>  <Target> (163)
VEGFR, c-Kit, PDGFR

>  <Form> (163)
Free Base

>  <CAS> (163)
228559-41-9

>  <URL> (163)
http://www.selleckchem.com/products/Ki8751.html

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>  <Mol_ID> (164)
164

>  <Formula> (164)
C27H41NO6S

>  <MolWeight> (164)
507.68254

>  <Cat> (164)
S1364

>  <Name> (164)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (164)
N/A 

>  <Target> (164)
Microtubule Associated

>  <Form> (164)
Free Base

>  <CAS> (164)
152044-54-7

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

$$$$
Amonafide.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C16H17N3O2

>  <MolWeight> (165)
283.32508

>  <Cat> (165)
S1367

>  <Name> (165)
Amonafide

>  <Synonyms> (165)
AS1413, Xanafide, Quinamed

>  <Target> (165)
Topoisomerase

>  <Form> (165)
Free Base

>  <CAS> (165)
69408-81-7

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

$$$$
Acitretin.cdx
csChFnd80/11271915322D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C21H26O3

>  <MolWeight> (166)
326.42934

>  <Cat> (166)
S1368

>  <Name> (166)
Acitretin

>  <Synonyms> (166)
Etretin, RO 10-1670

>  <Target> (166)
Retinoid Receptor

>  <Form> (166)
Free Base

>  <CAS> (166)
55079-83-9

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/11271915322D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C21H25N5O8S2

>  <MolWeight> (167)
539.5819

>  <Cat> (167)
S1386

>  <Name> (167)
Nafamostat mesylate

>  <Synonyms> (167)
Futhan, FUT-175

>  <Target> (167)
Proteasome

>  <Form> (167)
Dimesylate

>  <CAS> (167)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (168)
168

>  <Formula> (168)
C17H19N3O3S

>  <MolWeight> (168)
345.41606

>  <Cat> (168)
S1389

>  <Name> (168)
Omeprazole (Prilosec)

>  <Synonyms> (168)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (168)
Proton Pump, ATPase

>  <Form> (168)
Free Base

>  <CAS> (168)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C14H12O3

>  <MolWeight> (169)
228.24328

>  <Cat> (169)
S1396

>  <Name> (169)
Resveratrol

>  <Synonyms> (169)
N/A

>  <Target> (169)
Sirtuin

>  <Form> (169)
Free Base

>  <CAS> (169)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C20H19BrN4O3

>  <MolWeight> (170)
443.29386

>  <Cat> (170)
S1130

>  <Name> (170)
YM155 (Sepantronium Bromide)

>  <Synonyms> (170)
N/A

>  <Target> (170)
Survivin

>  <Form> (170)
Bromide

>  <CAS> (170)
781661-94-7

>  <URL> (170)
http://www.selleckchem.com/products/YM155.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/11271915322D

 10  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C5H10ClNO3

>  <MolWeight> (171)
167.5908

>  <Cat> (171)
S2553

>  <Name> (171)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (171)
Levulan, ALA

>  <Target> (171)
Others

>  <Form> (171)
Hydrochloride

>  <CAS> (171)
1297222

>  <URL> (171)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/11271915322D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C11H14ClNO3

>  <MolWeight> (172)
243.68676

>  <Cat> (172)
S1422

>  <Name> (172)
Droxinostat

>  <Synonyms> (172)
N/A

>  <Target> (172)
HDAC 

>  <Form> (172)
Free Base

>  <CAS> (172)
99873-43-5

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

$$$$
Rolipram.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C16H21NO3

>  <MolWeight> (173)
275.34284

>  <Cat> (173)
S1430

>  <Name> (173)
Rolipram

>  <Synonyms> (173)
N/A

>  <Target> (173)
PDE

>  <Form> (173)
Free Base

>  <CAS> (173)
61413-54-5

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

$$$$
Tranilast.cdx
csChFnd80/11271915322D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C18H17NO5

>  <MolWeight> (174)
327.33128

>  <Cat> (174)
S1439

>  <Name> (174)
Tranilast (SB 252218)

>  <Synonyms> (174)
Rizaben, MK 341, Tranpro

>  <Target> (174)
Immunology & Inflammation related

>  <Form> (174)
Free Base

>  <CAS> (174)
53902-12-8
53902-12-8

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

$$$$
Zileuton.cdx
csChFnd80/11271915322D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    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
  8 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C11H12N2O2S

>  <MolWeight> (175)
236.29018

>  <Cat> (175)
S1443

>  <Name> (175)
Zileuton

>  <Synonyms> (175)
ZYFLO

>  <Target> (175)
Lipoxygenase

>  <Form> (175)
Free Base

>  <CAS> (175)
111406-87-2

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/11271915322D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C31H31ClFN7O2

>  <MolWeight> (176)
588.0749432

>  <Cat> (176)
S1451

>  <Name> (176)
Aurora A Inhibitor I

>  <Synonyms> (176)
N/A

>  <Target> (176)
Aurora Kinase

>  <Form> (176)
Free Base

>  <CAS> (176)
1158838-45-9

>  <URL> (176)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/11271915322D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C30H33ClN4O2

>  <MolWeight> (177)
517.06162

>  <Cat> (177)
S1452

>  <Name> (177)
Ispinesib (SB-715992)

>  <Synonyms> (177)
N/A 

>  <Target> (177)
Kinesin

>  <Form> (177)
Free Base

>  <CAS> (177)
336113-53-2

>  <URL> (177)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/11271915322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    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
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 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 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 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 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C27H22Cl2N4O

>  <MolWeight> (178)
489.39578

>  <Cat> (178)
S1453

>  <Name> (178)
Tipifarnib (Zarnestra)

>  <Synonyms> (178)
R115777

>  <Target> (178)
Farnesyltransferase, Ras

>  <Form> (178)
Free Base

>  <CAS> (178)
192185-72-1

>  <URL> (178)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/11271915322D

 37 41  0  0  0  0  0  0  0  0999 V2000
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398493-79-3

>  <URL> (179)
http://www.selleckchem.com/products/PHA-680632.html

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N/A

>  <Target> (180)
ETA Receptor

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Free Base

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186497-07-4

>  <URL> (180)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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181

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C15H13N5OS

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ROCK

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1226056-71-8

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

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JNK

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129-56-6

>  <URL> (182)
http://www.selleckchem.com/products/SP600125.html

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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C19H16N2O5

>  <MolWeight> (183)
352.34074

>  <Cat> (183)
S1007

>  <Name> (183)
Roxadustat (FG-4592)

>  <Synonyms> (183)
N/A 

>  <Target> (183)
HIF

>  <Form> (183)
Free Base

>  <CAS> (183)
808118-40-3

>  <URL> (183)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/11271915322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C27H44O3

>  <MolWeight> (184)
416.63646

>  <Cat> (184)
S1466

>  <Name> (184)
Calcitriol (Rocaltrol)

>  <Synonyms> (184)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (184)
Others

>  <Form> (184)
Free Base

>  <CAS> (184)
32222-06-3

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

$$$$
Doxercalciferol.cdx
csChFnd80/11271915322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C28H44O2

>  <MolWeight> (185)
412.64776

>  <Cat> (185)
S1467

>  <Name> (185)
Doxercalciferol (Hectorol)

>  <Synonyms> (185)
Hectorol

>  <Target> (185)
Vitamin

>  <Form> (185)
Free Base

>  <CAS> (185)
54573-75-0

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

$$$$
TSU-68 (SU6668).cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C18H18N2O3

>  <MolWeight> (186)
310.34712

>  <Cat> (186)
S1470

>  <Name> (186)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (186)
NSC 702827

>  <Target> (186)
VEGFR, PDGFR , FGFR 

>  <Form> (186)
Free Base

>  <CAS> (186)
252916-29-3

>  <URL> (186)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
GSK429286A.cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C21H16F4N4O2

>  <MolWeight> (187)
432.3709528

>  <Cat> (187)
S1474

>  <Name> (187)
GSK429286A

>  <Synonyms> (187)
N/A

>  <Target> (187)
ROCK 

>  <Form> (187)
Free Base

>  <CAS> (187)
864082-47-3

>  <URL> (187)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
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TGF-beta/Smad

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356559-20-1

>  <URL> (189)
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167465-36-3

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497839-62-0

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718630-59-2

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   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  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 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 25 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 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C29H27F3N6O

>  <MolWeight> (196)
532.5594896

>  <Cat> (196)
S1490

>  <Name> (196)
Ponatinib (AP24534)

>  <Synonyms> (196)
N/A 

>  <Target> (196)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (196)
Free Base

>  <CAS> (196)
943319-70-8

>  <URL> (196)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/11271915322D

 20 22  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  1  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
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  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
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    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  1  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  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C10H12FN5O4

>  <MolWeight> (197)
285.2317832

>  <Cat> (197)
S1491

>  <Name> (197)
Fludarabine (Fludara)

>  <Synonyms> (197)
F-ara-A, NSC 118218 

>  <Target> (197)
STAT, DNA/RNA Synthesis

>  <Form> (197)
Free Base

>  <CAS> (197)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  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
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C22H29FO5

>  <MolWeight> (198)
392.4610632

>  <Cat> (198)
S1500

>  <Name> (198)
Betamethasone (Celestone)

>  <Synonyms> (198)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (198)
Glucocorticoid Receptor

>  <Form> (198)
Free Base

>  <CAS> (198)
378-44-9

>  <URL> (198)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/11271915322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C23H31NO7

>  <MolWeight> (199)
433.49474

>  <Cat> (199)
S1501

>  <Name> (199)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (199)
CellCept, RS 61443, TM-MMF

>  <Target> (199)
Dehydrogenase

>  <Form> (199)
Free Base

>  <CAS> (199)
128794-94-5

>  <URL> (199)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
SB 939.cdx
csChFnd80/11271915322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    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
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 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
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C20H30N4O2

>  <MolWeight> (200)
358.4778

>  <Cat> (200)
S1515

>  <Name> (200)
SB939 (Pracinostat)

>  <Synonyms> (200)
N/A 

>  <Target> (200)
HDAC

>  <Form> (200)
Free Base

>  <CAS> (200)
929016-96-6

>  <URL> (200)
http://www.selleckchem.com/products/SB939.html

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mTOR

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914913-88-5

>  <URL> (201)
http://www.selleckchem.com/products/Palomid-529-P529.html

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1349796-36-6

>  <URL> (202)
http://www.selleckchem.com/products/XL765(SAR245409).html#

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>  <Form> (203)
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>  <CAS> (203)
844442-38-2

>  <URL> (203)
http://www.selleckchem.com/products/AT7519.html

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M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C27H32N8O2

>  <MolWeight> (204)
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>  <Cat> (204)
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N/A 

>  <Target> (204)
Wee1

>  <Form> (204)
Free Base

>  <CAS> (204)
955365-80-7

>  <URL> (204)
http://www.selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C29H32N6O4S

>  <MolWeight> (205)
560.66718

>  <Cat> (205)
S1526

>  <Name> (205)
Quizartinib (AC220)

>  <Synonyms> (205)
N/A 

>  <Target> (205)
Flt

>  <Form> (205)
Free Base

>  <CAS> (205)
950769-58-1

>  <URL> (205)
http://www.selleckchem.com/products/AC-220.html

$$$$
A-966492.cdx
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>  <Mol_ID> (206)
206

>  <Formula> (206)
C18H17FN4O

>  <MolWeight> (206)
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>  <Cat> (206)
S2197

>  <Name> (206)
A-966492

>  <Synonyms> (206)
N/A

>  <Target> (206)
PARP

>  <Form> (206)
Free Base

>  <CAS> (206)
934162-61-5

>  <URL> (206)
http://www.selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C29H32N4O3S

>  <MolWeight> (207)
516.65438

>  <Cat> (207)
S1529

>  <Name> (207)
Hesperadin

>  <Synonyms> (207)
N/A

>  <Target> (207)
Aurora Kinase

>  <Form> (207)
Free Base

>  <CAS> (207)
422513-13-1

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

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/11271915322D

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HBr

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133099-07-7

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

$$$$
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Free Base

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141-90-2

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http://www.selleckchem.com/products/2-thiouracil.html

$$$$
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Chk

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Free Base

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860352-01-8

>  <URL> (210)
http://www.selleckchem.com/products/AZD7762.html

$$$$
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211

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R406(free base)

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N/A

>  <Target> (211)
Syk 

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Free Base

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841290-80-0

>  <URL> (211)
http://www.selleckchem.com/products/R406(free-base).html

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DMXAA.cdx
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212

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DMXAA (Vadimezan)

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VDA

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117570-53-3

>  <URL> (212)
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$$$$
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461432-26-8

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1009298-09-2

>  <URL> (214)
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Sirtuin

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49843-98-3

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>  <Form> (216)
Free Base

>  <CAS> (216)
1191951-57-1

>  <URL> (216)
http://www.selleckchem.com/products/PHT-427.html

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>  <Mol_ID> (218)
218

>  <Formula> (218)
C20H20ClN3

>  <MolWeight> (218)
337.8459

>  <Cat> (218)
S1558

>  <Name> (218)
AT7867

>  <Synonyms> (218)
N/A

>  <Target> (218)
Akt, S6 kinase

>  <Form> (218)
Free Base

>  <CAS> (218)
857531-00-1

>  <URL> (218)
http://www.selleckchem.com/products/AT7867.html

$$$$
BMS777607.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C25H19ClF2N4O4

>  <MolWeight> (219)
512.8925664

>  <Cat> (219)
S1561

>  <Name> (219)
BMS 777607

>  <Synonyms> (219)
N/A 

>  <Target> (219)
c-Met

>  <Form> (219)
Free Base

>  <CAS> (219)
1025720-94-8

>  <URL> (219)
http://www.selleckchem.com/products/BMS-777607.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C13H11N3O4

>  <MolWeight> (220)
273.24414

>  <Cat> (220)
S1567

>  <Name> (220)
Pomalidomide

>  <Synonyms> (220)
CC-4047

>  <Target> (220)
TNF-alpha, COX

>  <Form> (220)
Free Base

>  <CAS> (220)
19171-19-8

>  <URL> (220)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C16H13BrF3IN2O4

>  <MolWeight> (221)
561.0890996

>  <Cat> (221)
S1568

>  <Name> (221)
PD318088

>  <Synonyms> (221)
N/A

>  <Target> (221)
MEK 

>  <Form> (221)
Free Base

>  <CAS> (221)
391210-00-7 

>  <URL> (221)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (222)
222

>  <Formula> (222)
C21H21NO2S

>  <MolWeight> (222)
351.46194

>  <Cat> (222)
S1569

>  <Name> (222)
Tazarotene (Avage)

>  <Synonyms> (222)
Tazorac, Avage, Zora

>  <Target> (222)
Retinoid Receptor

>  <Form> (222)
Free Base

>  <CAS> (222)
118292-40-3

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

$$$$
KU-60019.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (223)
223

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C30H33N3O5S

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KU-60019

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N/A

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ATM 

>  <Form> (223)
Free Base

>  <CAS> (223)
925701-49-1

>  <URL> (223)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (224)
224

>  <Formula> (224)
C22H33ClN6

>  <MolWeight> (224)
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>  <Cat> (224)
S1572

>  <Name> (224)
BS-181 HCl

>  <Synonyms> (224)
N/A

>  <Target> (224)
CDK 

>  <Form> (224)
Hydrochloride

>  <CAS> (224)
1397219-81-6

>  <URL> (224)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (225)
225

>  <Formula> (225)
C14H18ClN3O2S

>  <MolWeight> (225)
327.82962

>  <Cat> (225)
S1573

>  <Name> (225)
Fasudil HCl (HA-1077)

>  <Synonyms> (225)
AT-877 

>  <Target> (225)
ROCK

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
105628-07-7

>  <URL> (225)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/11271915322D

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527.65718

>  <Cat> (226)
S1574

>  <Name> (226)
BIRB 796 (Doramapimod)

>  <Synonyms> (226)
N/A

>  <Target> (226)
p38 MAPK

>  <Form> (226)
Free Base

>  <CAS> (226)
285983-48-4

>  <URL> (226)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C26H21N3O2S

>  <MolWeight> (227)
439.52884

>  <Cat> (227)
S1577

>  <Name> (227)
Tie2 kinase inhibitor

>  <Synonyms> (227)
N/A

>  <Target> (227)
Tie-2

>  <Form> (227)
Free Base

>  <CAS> (227)
948557-43-5

>  <URL> (227)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/11271915322D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C24H20N6O3

>  <MolWeight> (228)
440.454

>  <Cat> (228)
S1578

>  <Name> (228)
Candesartan (Atacand)

>  <Synonyms> (228)
Atacand, Blopress, Amias, Ratacand

>  <Target> (228)
RAAS

>  <Form> (228)
Free Base

>  <CAS> (228)
139481-59-7

>  <URL> (228)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C27H30Cl2F2N6O

>  <MolWeight> (229)
563.4695064

>  <Cat> (229)
S2686

>  <Name> (229)
NVP-BSK805 2HCl

>  <Synonyms> (229)
N/A

>  <Target> (229)
JAK

>  <Form> (229)
HCl

>  <CAS> (229)
1092499-93-8 (free base)

>  <URL> (229)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C12H11ClN2O5S

>  <MolWeight> (230)
330.74414

>  <Cat> (230)
S1603

>  <Name> (230)
Furosemide (Lasix)

>  <Synonyms> (230)
Lasix, Frusemide

>  <Target> (230)
Sodium Channel

>  <Form> (230)
Free Base

>  <CAS> (230)
54-31-9

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/11271915322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C29H35NO2

>  <MolWeight> (231)
429.5937

>  <Cat> (231)
S2606

>  <Name> (231)
Mifepristone (Mifeprex)

>  <Synonyms> (231)
RU-486, Mifegyne 

>  <Target> (231)
Estrogen/progestogen Receptor

>  <Form> (231)
Free Base

>  <CAS> (231)
84371-65-3

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

$$$$
Artemether.cdx
csChFnd80/11271915322D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  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
  6 12  1  6  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  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C16H26O5

>  <MolWeight> (232)
298.37464

>  <Cat> (232)
S2264

>  <Name> (232)
Artemether

>  <Synonyms> (232)
SM-224, CGP 56696

>  <Target> (232)
Antifection

>  <Form> (232)
Free Base

>  <CAS> (232)
71963-77-4

>  <URL> (232)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C21H26O5

>  <MolWeight> (233)
358.42814

>  <Cat> (233)
S1622

>  <Name> (233)
Prednisone (Adasone)

>  <Synonyms> (233)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (233)
Glucocorticoid Receptor

>  <Form> (233)
Free Base

>  <CAS> (233)
19420

>  <URL> (233)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/11271915322D

 25 28  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
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 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C20H24O2

>  <MolWeight> (234)
296.40336

>  <Cat> (234)
S1625

>  <Name> (234)
Ethinyl Estradiol

>  <Synonyms> (234)
Ethynylestradiol

>  <Target> (234)
Estrogen/progestogen Receptor

>  <Form> (234)
Free Base

>  <CAS> (234)
57-63-6

>  <URL> (234)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/11271915322D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C14H13NaO3

>  <MolWeight> (235)
252.24099

>  <Cat> (235)
S1626

>  <Name> (235)
Naproxen Sodium

>  <Synonyms> (235)
Anaprox, Naprelan 

>  <Target> (235)
COX

>  <Form> (235)
Sodium Salt

>  <CAS> (235)
26159-34-2

>  <URL> (235)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/11271915322D

 33 37  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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C24H31FO6

>  <MolWeight> (236)
434.4977432

>  <Cat> (236)
S1628

>  <Name> (236)
Triamcinolone Acetonide

>  <Synonyms> (236)
Azmacort

>  <Target> (236)
Glucocorticoid Receptor

>  <Form> (236)
Free Base

>  <CAS> (236)
76-25-5 

>  <URL> (236)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/11271915322D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    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  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C29H53NO5

>  <MolWeight> (237)
495.73482

>  <Cat> (237)
S1629

>  <Name> (237)
Orlistat (Alli, Xenical)

>  <Synonyms> (237)
Tetrahydrolipstatin

>  <Target> (237)
Lipase

>  <Form> (237)
Free Base

>  <CAS> (237)
96829-58-2

>  <URL> (237)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/11271915322D

 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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C5H4N4O

>  <MolWeight> (238)
136.11146

>  <Cat> (238)
S1630

>  <Name> (238)
Allopurinol (Zyloprim)

>  <Synonyms> (238)
Aloprim

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <CAS> (238)
315-30-0

>  <URL> (238)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C5H4N4NaO+

>  <MolWeight> (239)
159.10123

>  <Cat> (239)
S1631

>  <Name> (239)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (239)
 Lopurin, Zyloprim, Aloprim

>  <Target> (239)
Others

>  <Form> (239)
Sodium Salt

>  <CAS> (239)
17795-21-0

>  <URL> (239)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/11271915322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C13H18O2

>  <MolWeight> (240)
206.28082

>  <Cat> (240)
S1638

>  <Name> (240)
Ibuprofen (Advil)

>  <Synonyms> (240)
Brufen, Nurofen, Motrin 

>  <Target> (240)
COX

>  <Form> (240)
Free Base

>  <CAS> (240)
15687-27-1

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

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/11271915322D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
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 12 22  1  1  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C24H40O4

>  <MolWeight> (241)
392.572

>  <Cat> (241)
S1643

>  <Name> (241)
Ursodiol (Actigal Urso)

>  <Synonyms> (241)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (241)
Others

>  <Form> (241)
Free Base

>  <CAS> (241)
128-13-2

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

$$$$
Artemisinin.cdx
csChFnd80/11271915322D

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 11  5  1  0  0  0  0
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 16  8  1  0  0  0  0
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M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C15H22O5

>  <MolWeight> (242)
282.33218

>  <Cat> (242)
S1282

>  <Name> (242)
Artemisinin

>  <Synonyms> (242)
Qinghaosu

>  <Target> (242)
Antifection

>  <Form> (242)
Free Base

>  <CAS> (242)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
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 16  3  1  0  0  0  0
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M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C19H28O8

>  <MolWeight> (243)
384.42082

>  <Cat> (243)
S2265

>  <Name> (243)
Artesunate

>  <Synonyms> (243)
N/A

>  <Target> (243)
STAT

>  <Form> (243)
Free Base

>  <CAS> (243)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/11271915322D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C32H34O10

>  <MolWeight> (244)
578.60636

>  <Cat> (244)
S2812

>  <Name> (244)
AT101

>  <Synonyms> (244)
N/A

>  <Target> (244)
Bcl-2

>  <Form> (244)
Free Base

>  <CAS> (244)
866541-93-7

>  <URL> (244)
http://www.selleckchem.com/products/at101.html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/11271915322D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    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> (245)
245

>  <Formula> (245)
C20H28O2

>  <MolWeight> (245)
300.43512

>  <Cat> (245)
S1653

>  <Name> (245)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (245)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (245)
Retinoid Receptor

>  <Form> (245)
Free Base

>  <CAS> (245)
302-79-4

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C24H21F2NO3

>  <MolWeight> (246)
409.4252464

>  <Cat> (246)
S1655

>  <Name> (246)
Ezetimibe (Zetia)

>  <Synonyms> (246)
Zetia, Ezetrol

>  <Target> (246)
Others

>  <Form> (246)
Free Base

>  <CAS> (246)
163222-33-1

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

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/11271915322D

 23 26  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C18H22O2

>  <MolWeight> (247)
270.36608

>  <Cat> (247)
S1665

>  <Name> (247)
Estrone

>  <Synonyms> (247)
Oestrone

>  <Target> (247)
Estrogen/progestogen Receptor

>  <Form> (247)
Free Base

>  <CAS> (247)
53-16-7 

>  <URL> (247)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/11271915322D

  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> (248)
248

>  <Formula> (248)
C4H4FN3O

>  <MolWeight> (248)
129.0924632

>  <Cat> (248)
S1666

>  <Name> (248)
Flucytosine (Ancobon)

>  <Synonyms> (248)
5-fluorocytosine, Ancotil

>  <Target> (248)
Antifection

>  <Form> (248)
Free Base

>  <CAS> (248)
2022-85-7

>  <URL> (248)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/11271915322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C10H20N2S4

>  <MolWeight> (249)
296.5392

>  <Cat> (249)
S1680

>  <Name> (249)
Disulfiram (Antabuse)

>  <Synonyms> (249)
Antabuse, Antabus

>  <Target> (249)
Dehydrogenase

>  <Form> (249)
Free Base

>  <CAS> (249)
97-77-8

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/11271915322D

 38 41  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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  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
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C28H37FO7

>  <MolWeight> (250)
504.5875832

>  <Cat> (250)
S1688

>  <Name> (250)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (250)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (250)
Glucocorticoid Receptor

>  <Form> (250)
Free Base

>  <CAS> (250)
5593-20-4

>  <URL> (250)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C22H28O5

>  <MolWeight> (251)
372.45472

>  <Cat> (251)
S1689

>  <Name> (251)
Betapar (Meprednisone)

>  <Synonyms> (251)
Betanisona

>  <Target> (251)
Glucocorticoid Receptor

>  <Form> (251)
Free Base

>  <CAS> (251)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/11271915322D

 36 39  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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C27H37FO6

>  <MolWeight> (252)
476.5774832

>  <Cat> (252)
S1690

>  <Name> (252)
Betamethasone valerate (Betnovate)

>  <Synonyms> (252)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (252)
Glucocorticoid Receptor

>  <Form> (252)
Free Base

>  <CAS> (252)
2152-44-5 

>  <URL> (252)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/11271915322D

 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> (253)
253

>  <Formula> (253)
C6H14O6S2

>  <MolWeight> (253)
246.30176

>  <Cat> (253)
S1692

>  <Name> (253)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (253)
Myleran, Busulfex

>  <Target> (253)
NULL

>  <Form> (253)
Free Base

>  <CAS> (253)
55-98-1

>  <URL> (253)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/11271915322D

 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> (254)
254

>  <Formula> (254)
C9H11F2N3O4

>  <MolWeight> (254)
263.1981464

>  <Cat> (254)
S1714

>  <Name> (254)
Gemcitabine (Gemzar)

>  <Synonyms> (254)
Gemzar

>  <Target> (254)
Autophagy,DNA/RNA Synthesis

>  <Form> (254)
Free Base

>  <CAS> (254)
95058-81-4 

>  <URL> (254)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C21H30O5

>  <MolWeight> (255)
362.4599

>  <Cat> (255)
S1696

>  <Name> (255)
Hydrocortisone (Cortisol)

>  <Synonyms> (255)
Cortisol

>  <Target> (255)
Glucocorticoid Receptor

>  <Form> (255)
Free Base

>  <CAS> (255)
50-23-7

>  <URL> (255)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/11271915322D

 26 29  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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C21H30O2

>  <MolWeight> (256)
314.4617

>  <Cat> (256)
S1705

>  <Name> (256)
Progesterone (Prometrium)

>  <Synonyms> (256)
Prometrium, Agolutin, Corlutin

>  <Target> (256)
Estrogen/progestogen Receptor

>  <Form> (256)
Free Base

>  <CAS> (256)
57-83-0

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

$$$$
estradiol.cdx
csChFnd80/11271915322D

 23 26  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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C18H24O2

>  <MolWeight> (257)
272.38196

>  <Cat> (257)
S1709

>  <Name> (257)
Estradiol

>  <Synonyms> (257)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (257)
Estrogen/progestogen Receptor

>  <Form> (257)
Free Base

>  <CAS> (257)
50-28-2

>  <URL> (257)
http://www.selleckchem.com/products/Estradiol.html

$$$$
DCC-2036.cdx
csChFnd80/11271915322D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  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
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C30H28FN7O3

>  <MolWeight> (258)
553.5868232

>  <Cat> (258)
S2634

>  <Name> (258)
DCC-2036 (Rebastinib)

>  <Synonyms> (258)
N/A 

>  <Target> (258)
Bcr-Abl

>  <Form> (258)
Free Base

>  <CAS> (258)
1020172-07-9

>  <URL> (258)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C15H13N3O4S

>  <MolWeight> (259)
331.34642

>  <Cat> (259)
S1713

>  <Name> (259)
Piroxicam (Feldene)

>  <Synonyms> (259)
Roxam

>  <Target> (259)
COX 

>  <Form> (259)
Free Base

>  <CAS> (259)
36322-90-4

>  <URL> (259)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/11271915322D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C20H32N5O8P

>  <MolWeight> (260)
501.470541

>  <Cat> (260)
S1718

>  <Name> (260)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (260)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (260)
Reverse Transcriptase

>  <Form> (260)
Free Base

>  <CAS> (260)
142340-99-6

>  <URL> (260)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/11271915322D

 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> (261)
261

>  <Formula> (261)
C9H7N7O2S

>  <MolWeight> (261)
277.26258

>  <Cat> (261)
S1721

>  <Name> (261)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (261)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (261)
Rho

>  <Form> (261)
Free Base

>  <CAS> (261)
446-86-6

>  <URL> (261)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/11271915322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C19H16ClNO4

>  <MolWeight> (262)
357.78764

>  <Cat> (262)
S1723

>  <Name> (262)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (262)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (262)
COX

>  <Form> (262)
Free Base

>  <CAS> (262)
53-86-1

>  <URL> (262)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C14H13N3O4S2

>  <MolWeight> (263)
351.40072

>  <Cat> (263)
S1734

>  <Name> (263)
Meloxicam (Mobic)

>  <Synonyms> (263)
Metacam, Parocin 

>  <Target> (263)
COX

>  <Form> (263)
Free Base

>  <CAS> (263)
71125-38-7

>  <URL> (263)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/11271915322D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   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
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  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
    3.6415    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
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C2H5NaO3S2

>  <MolWeight> (264)
164.17907

>  <Cat> (264)
S1735

>  <Name> (264)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (264)
Uromitexan, Mesnex

>  <Target> (264)
Others

>  <Form> (264)
Sodium Salt

>  <CAS> (264)
19767-45-4

>  <URL> (264)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/11271915322D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C50H46CaF2N2O8

>  <MolWeight> (265)
880.9836464

>  <Cat> (265)
S1759

>  <Name> (265)
Pitavastatin calcium (Livalo)

>  <Synonyms> (265)
Livalo

>  <Target> (265)
HMG-CoA Reductase

>  <Form> (265)
Calcium salt

>  <CAS> (265)
147526-32-7

>  <URL> (265)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/11271915322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C5H5N5S

>  <MolWeight> (266)
167.1917

>  <Cat> (266)
S1774

>  <Name> (266)
Thioguanine

>  <Synonyms> (266)
6-Thioguanine

>  <Target> (266)
Others

>  <Form> (266)
Free Base

>  <CAS> (266)
154-42-7

>  <URL> (266)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/11271915322D

 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
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  9  2  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C6H12N3PS

>  <MolWeight> (267)
189.218341

>  <Cat> (267)
S1775

>  <Name> (267)
Thiotepa (Thioplex)

>  <Synonyms> (267)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <CAS> (267)
52-24-4

>  <URL> (267)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/11271915322D

 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
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    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> (268)
268

>  <Formula> (268)
C10H11F3N2O5

>  <MolWeight> (268)
296.1999496

>  <Cat> (268)
S1778

>  <Name> (268)
Trifluridine (Viroptic)

>  <Synonyms> (268)
Viroptic, Trifluorothymidine

>  <Target> (268)
NULL

>  <Form> (268)
Free Base

>  <CAS> (268)
70-00-8

>  <URL> (268)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/11271915322D

 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
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    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
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  2  8  1  6  0  0  0
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 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C8H12N4O5

>  <MolWeight> (269)
244.20468

>  <Cat> (269)
S1782

>  <Name> (269)
Azacitidine (Vidaza)

>  <Synonyms> (269)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (269)
DNA/RNA Synthesis

>  <Form> (269)
Free Base

>  <CAS> (269)
320-67-2

>  <URL> (269)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VUMON (teniposide).cdx
csChFnd80/11271915322D

 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
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   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C32H32O13S

>  <MolWeight> (270)
656.65368

>  <Cat> (270)
S1787

>  <Name> (270)
Teniposide (Vumon)

>  <Synonyms> (270)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (270)
Topoisomerase

>  <Form> (270)
Free Base

>  <CAS> (270)
29767-20-2

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/11271915322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    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  2  0  0  0  0
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M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C25H38O5

>  <MolWeight> (271)
418.56622

>  <Cat> (271)
S1792

>  <Name> (271)
Simvastatin (Zocor)

>  <Synonyms> (271)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (271)
HMG-CoA Reductase

>  <Form> (271)
Free Base

>  <CAS> (271)
79902-63-9

>  <URL> (271)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
CEENU (lomustine).cdx
csChFnd80/11271915322D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C9H16ClN3O2

>  <MolWeight> (272)
233.69524

>  <Cat> (272)
S1840

>  <Name> (272)
Lomustine (CeeNU)

>  <Synonyms> (272)
CCNU 

>  <Target> (272)
DNA/RNA Synthesis

>  <Form> (272)
Free Base

>  <CAS> (272)
13010-47-4

>  <URL> (272)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
cimetidine.cdx
csChFnd80/11271915322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C10H16N6S

>  <MolWeight> (273)
252.33924

>  <Cat> (273)
S1845

>  <Name> (273)
Cimetidine (Tagamet)

>  <Synonyms> (273)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (273)
NULL

>  <Form> (273)
Free Base

>  <CAS> (273)
51481-61-9

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

$$$$
Daidzein.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (274)
274

>  <Formula> (274)
C15H10O4

>  <MolWeight> (274)
254.2375

>  <Cat> (274)
S1849

>  <Name> (274)
Daidzein

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <CAS> (274)
486-66-8 

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (275)
275

>  <Formula> (275)
C4H12ClN5

>  <MolWeight> (275)
165.62458

>  <Cat> (275)
S1950

>  <Name> (275)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (275)
Glucophage, Riomet, Diabex

>  <Target> (275)
Others

>  <Form> (275)
Hydrochloride

>  <CAS> (275)
1115-70-4

>  <URL> (275)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (276)
276

>  <Formula> (276)
C12H8O4

>  <MolWeight> (276)
216.18952

>  <Cat> (276)
S1952

>  <Name> (276)
Methoxsalen (Oxsoralen)

>  <Synonyms> (276)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (276)
P450 (e.g. CYP17)

>  <Form> (276)
Free Base

>  <CAS> (276)
298-81-7

>  <URL> (276)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (277)
277

>  <Formula> (277)
C32H37NO8

>  <MolWeight> (277)
563.63808

>  <Cat> (277)
S1972

>  <Name> (277)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (277)
Istubal

>  <Target> (277)
Estrogen/progestogen Receptor

>  <Form> (277)
Citrate

>  <CAS> (277)
54965-24-1

>  <URL> (277)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
untitled.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (278)
278

>  <Formula> (278)
C29H41F2N5O

>  <MolWeight> (278)
513.6655464

>  <Cat> (278)
S2003

>  <Name> (278)
Maraviroc

>  <Synonyms> (278)
UK-427857, Celsentri 

>  <Target> (278)
CCR5 

>  <Form> (278)
Free Base

>  <CAS> (278)
376348-65-1

>  <URL> (278)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Sulindac.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C20H17FO3S

>  <MolWeight> (279)
356.4105832

>  <Cat> (279)
S2007

>  <Name> (279)
Sulindac (Clinoril)

>  <Synonyms> (279)
Clinoril, Aflodac, Sulreuma

>  <Target> (279)
NULL

>  <Form> (279)
Free Base

>  <CAS> (279)
38194-50-2

>  <URL> (279)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/11271915322D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C25H22O10

>  <MolWeight> (280)
482.43618

>  <Cat> (280)
S2357

>  <Name> (280)
Silibinin (Silybin)

>  <Synonyms> (280)
Silybin

>  <Target> (280)
Others

>  <Form> (280)
Free Base

>  <CAS> (280)
22888-70-6

>  <URL> (280)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/11271915322D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C25H22O10

>  <MolWeight> (281)
482.43618

>  <Cat> (281)
S2358

>  <Name> (281)
Silymarin (Silybin B)

>  <Synonyms> (281)
Silybin B, Silibinin B

>  <Target> (281)
NULL

>  <Form> (281)
Free Base

>  <CAS> (281)
65666-07-1

>  <URL> (281)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C20H20O7

>  <MolWeight> (282)
372.3686

>  <Cat> (282)
S2363

>  <Name> (282)
Tangeretin (Tangeritin)

>  <Synonyms> (282)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (282)
ROS

>  <Form> (282)
Free Base

>  <CAS> (282)
481-53-8

>  <URL> (282)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/11271915322D

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    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 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  8  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 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C18H12O3

>  <MolWeight> (283)
276.28608

>  <Cat> (283)
S2364

>  <Name> (283)
Tanshinone I

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
568-73-0

>  <URL> (283)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/11271915322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C19H18O3

>  <MolWeight> (284)
294.34442

>  <Cat> (284)
S2365

>  <Name> (284)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (284)
Tanshinone B, Tanshinone II

>  <Target> (284)
Lipase

>  <Form> (284)
Free Base

>  <CAS> (284)
568-72-9

>  <URL> (284)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Ursolic acid.cdx
csChFnd80/11271915322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C30H48O3

>  <MolWeight> (285)
456.70032

>  <Cat> (285)
S2370

>  <Name> (285)
Ursolic acid (Malol)

>  <Synonyms> (285)
Malol, Prunol, Urson

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <CAS> (285)
77-52-1

>  <URL> (285)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Aloin.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  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
    2.4249    2.0951    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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    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
  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C21H22O9

>  <MolWeight> (286)
418.39398

>  <Cat> (286)
S2375

>  <Name> (286)
Aloin (Barbaloin)

>  <Synonyms> (286)
Barbaloin

>  <Target> (286)
Tyrosinase

>  <Form> (286)
Free Base

>  <CAS> (286)
1415-73-2 

>  <URL> (286)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C16H12O5

>  <MolWeight> (287)
284.26348

>  <Cat> (287)
S2377

>  <Name> (287)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (287)
4-Methylgenistein

>  <Target> (287)
FAAH

>  <Form> (287)
Free Base

>  <CAS> (287)
491-80-5

>  <URL> (287)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Dioscin.cdx
csChFnd80/11271915322D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8765    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   13.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9390   12.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 14  9  1  0  0  0  0
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 21 17  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
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 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 32  1  0  0  0  0
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 34 40  1  1  0  0  0
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 27 42  1  1  0  0  0
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 19 44  1  1  0  0  0
 14 45  1  1  0  0  0
  6 46  1  1  0  0  0
  1 47  1  1  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
 11 50  1  6  0  0  0
 50 51  1  0  0  0  0
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 56 51  1  0  0  0  0
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 55 59  1  1  0  0  0
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  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
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M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C45H72O16

>  <MolWeight> (288)
869.04358

>  <Cat> (288)
S2379

>  <Name> (288)
Dioscin (Collettiside III)

>  <Synonyms> (288)
Collettiside III, CCRIS 4123 

>  <Target> (288)
Others

>  <Form> (288)
Free Base

>  <CAS> (288)
19057-60-4 

>  <URL> (288)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 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
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C16H12O6

>  <MolWeight> (289)
300.26288

>  <Cat> (289)
S2380

>  <Name> (289)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (289)
Luteolin 4-methyl ether

>  <Target> (289)
P450 (e.g. CYP17)

>  <Form> (289)
Free Base

>  <CAS> (289)
520-34-3

>  <URL> (289)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Indirubin.cdx
csChFnd80/11271915322D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C16H10N2O2

>  <MolWeight> (290)
262.2628

>  <Cat> (290)
S2386

>  <Name> (290)
Indirubin

>  <Synonyms> (290)
N/A

>  <Target> (290)
GSK-3

>  <Form> (290)
Free Base

>  <CAS> (290)
479-41-4 

>  <URL> (290)
http://www.selleckchem.com/products/Indirubin.html

$$$$
Polydatin.cdx
csChFnd80/11271915322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    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
  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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C20H22O8

>  <MolWeight> (291)
390.38388

>  <Cat> (291)
S2390

>  <Name> (291)
Polydatin(Piceid)

>  <Synonyms> (291)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (291)
Phospholipase (e.g. PLA)

>  <Form> (291)
Free Base

>  <CAS> (291)
65914-17-2

>  <URL> (291)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Quercetin.cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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> (292)
292

>  <Formula> (292)
C15H10O7

>  <MolWeight> (292)
302.2357

>  <Cat> (292)
S2391

>  <Name> (292)
Quercetin (Sophoretin)

>  <Synonyms> (292)
Meletin, Quercetine

>  <Target> (292)
PI3K, PKC, Src, Sirtuin

>  <Form> (292)
Free Base

>  <CAS> (292)
117-39-5

>  <URL> (292)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/11271915322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C14H20O7

>  <MolWeight> (293)
300.3044

>  <Cat> (293)
S2396

>  <Name> (293)
Salidroside (Rhodioloside)

>  <Synonyms> (293)
Rhodioloside

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <CAS> (293)
10338-51-9

>  <URL> (293)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C21H22ClNO4

>  <MolWeight> (294)
387.85668

>  <Cat> (294)
S2397

>  <Name> (294)
Palmatine chloride

>  <Synonyms> (294)
Palmatine hydrochloride

>  <Target> (294)
Others

>  <Form> (294)
Chloride

>  <CAS> (294)
10605-02-4

>  <URL> (294)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C16H21NO3

>  <MolWeight> (295)
275.34284

>  <Cat> (295)
S2127

>  <Name> (295)
S-(+)-Rolipram

>  <Synonyms> (295)
N/A

>  <Target> (295)
PDE

>  <Form> (295)
Free Base

>  <CAS> (295)
85416-73-5

>  <URL> (295)
http://www.selleckchem.com/products/sRolipram.html

$$$$
E7080.cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8273    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (296)
296

>  <Formula> (296)
C21H19ClN4O4

>  <MolWeight> (296)
426.85296

>  <Cat> (296)
S1164

>  <Name> (296)
E7080 (Lenvatinib)

>  <Synonyms> (296)
N/A

>  <Target> (296)
VEGFR

>  <Form> (296)
Free Base

>  <CAS> (296)
417716-92-8

>  <URL> (296)
http://www.selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/11271915322D

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297

>  <Formula> (297)
C16H17FIN3O4

>  <MolWeight> (297)
461.2267532

>  <Cat> (297)
S2134

>  <Name> (297)
AZD8330

>  <Synonyms> (297)
N/A 

>  <Target> (297)
MEK

>  <Form> (297)
Free Base

>  <CAS> (297)
869357-68-6

>  <URL> (297)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (298)
298

>  <Formula> (298)
C24H31FO6

>  <MolWeight> (298)
434.4977432

>  <Cat> (298)
S3124

>  <Name> (298)
Dexamethasone acetate

>  <Synonyms> (298)
N/A

>  <Target> (298)
IL Receptor,Autophagy

>  <Form> (298)
Free Base

>  <CAS> (298)
1177-87-3

>  <URL> (298)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Moguisteine.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C16H21NO5S

>  <MolWeight> (299)
339.40664

>  <Cat> (299)
S3104

>  <Name> (299)
Moguisteine

>  <Synonyms> (299)
N/A 

>  <Target> (299)
Others

>  <Form> (299)
Free Base

>  <CAS> (299)
119637-67-1

>  <URL> (299)
http://www.selleckchem.com/products/moguisteine.html

$$$$
LDE225.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (300)
300

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C26H26F3N3O3

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>  <Cat> (300)
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>  <Name> (300)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (300)
N/A 

>  <Target> (300)
Smoothened

>  <Form> (300)
Free Base

>  <CAS> (300)
956697-53-3

>  <URL> (300)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
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N/A

>  <Target> (301)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (301)
Free Base

>  <CAS> (301)
1000669-72-6

>  <URL> (301)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
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302

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>  <Name> (302)
RAF265 (CHIR-265)

>  <Synonyms> (302)
N/A 

>  <Target> (302)
Raf, VEGFR

>  <Form> (302)
Free Base

>  <CAS> (302)
927880-90-8

>  <URL> (302)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

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303

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ITF2357 (Givinostat)

>  <Synonyms> (303)
N/A 

>  <Target> (303)
HDAC 

>  <Form> (303)
Chloride

>  <CAS> (303)
732302-99-7

>  <URL> (303)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/11271915322D

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304

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Daphnetin

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DNA/RNA Synthesis

>  <Form> (304)
Free Base

>  <CAS> (304)
486-35-1

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

$$$$
Cyclophosphamide monohydrate.cdx
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>  <Cat> (305)
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>  <Name> (305)
Cyclophosphamide monohydrate

>  <Synonyms> (305)
N/A

>  <Target> (305)
DNA alkylator

>  <Form> (305)
Monohydrate

>  <CAS> (305)
6055-19-2

>  <URL> (305)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
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AG14361

>  <Synonyms> (306)
N/A

>  <Target> (306)
PARP

>  <Form> (306)
Free Base

>  <CAS> (306)
328543-09-5

>  <URL> (306)
http://www.selleckchem.com/products/AG14361.html

$$$$
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307

>  <Formula> (307)
C23H25ClFN7O

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S2179

>  <Name> (307)
Gandotinib (LY2784544)

>  <Synonyms> (307)
N/A

>  <Target> (307)
JAK 

>  <Form> (307)
Free Base

>  <CAS> (307)
1229236-86-5

>  <URL> (307)
http://www.selleckchem.com/products/LY2784544.html

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308

>  <Formula> (308)
C14H19BCl2N2O4

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>  <Cat> (308)
S2180

>  <Name> (308)
Ixazomib (MLN2238)

>  <Synonyms> (308)
N/A

>  <Target> (308)
Proteasome 

>  <Form> (308)
Free Base

>  <CAS> (308)
1072833-77-2

>  <URL> (308)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
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>  <Mol_ID> (309)
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>  <Name> (309)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (309)
N/A

>  <Target> (309)
Proteasome

>  <Form> (309)
Free Base

>  <CAS> (309)
1201902-80-8

>  <URL> (309)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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C31H34Cl2N2O3

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SB743921 HCl

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N/A

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Kinesin

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Hydrochloride

>  <CAS> (310)
940929-33-9

>  <URL> (310)
http://www.selleckchem.com/products/SB-743921.html

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CI-1011

>  <Target> (311)
P450

>  <Form> (311)
Free Base

>  <CAS> (311)
166518-60-1 

>  <URL> (311)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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AZD8931

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>  <Target> (312)
EGFR, HER2

>  <Form> (312)
Free Base

>  <CAS> (312)
848942-61-0

>  <URL> (312)
http://www.selleckchem.com/products/AZD8931.html

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Syk, Flt

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841290-81-1

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917111-44-5

>  <URL> (315)
http://www.selleckchem.com/products/CYT997.html

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>  <Mol_ID> (317)
317

>  <Formula> (317)
C23H15ClF2N4O3

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468.8400064

>  <Cat> (317)
S2201

>  <Name> (317)
BMS 794833

>  <Synonyms> (317)
BMS794833

>  <Target> (317)
c-Met, VEGFR

>  <Form> (317)
Free Base

>  <CAS> (317)
1174046-72-0

>  <URL> (317)
http://www.selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (318)
318

>  <Formula> (318)
C26H20F3N7O

>  <MolWeight> (318)
503.4785096

>  <Cat> (318)
S2202

>  <Name> (318)
NVP-BHG712

>  <Synonyms> (318)
N/A

>  <Target> (318)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (318)
Free Base

>  <CAS> (318)
940310-85-0

>  <URL> (318)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (319)
319

>  <Formula> (319)
C21H22ClN3O4

>  <MolWeight> (319)
415.87008

>  <Cat> (319)
S2205

>  <Name> (319)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (319)
CP-473420 

>  <Target> (319)
EGFR

>  <Form> (319)
Hydrochloride

>  <CAS> (319)
183320-51-6

>  <URL> (319)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
Formestane.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (320)
320

>  <Formula> (320)
C19H26O3

>  <MolWeight> (320)
302.40794

>  <Cat> (320)
S2208

>  <Name> (320)
Formestane

>  <Synonyms> (320)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (320)
Aromatase 

>  <Form> (320)
Free Base

>  <CAS> (320)
566-48-3

>  <URL> (320)
http://www.selleckchem.com/products/Formestane.html

$$$$
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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C23H26F2N2O4

>  <MolWeight> (321)
432.4603464

>  <Cat> (321)
S2215

>  <Name> (321)
DAPT (GSI-IX)

>  <Synonyms> (321)
GSI-IX

>  <Target> (321)
Gamma-secretase, Beta Amyloid

>  <Form> (321)
Free Base

>  <CAS> (321)
208255-80-5

>  <URL> (321)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C25H23F3N4O2

>  <MolWeight> (322)
468.4709296

>  <Cat> (322)
S2216

>  <Name> (322)
Mubritinib (TAK 165)

>  <Synonyms> (322)
TAK 165, TAK165

>  <Target> (322)
HER2

>  <Form> (322)
Free Base

>  <CAS> (322)
366017-09-6

>  <URL> (322)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (323)
323

>  <Formula> (323)
C33H45ClN4O9

>  <MolWeight> (323)
677.1848

>  <Cat> (323)
S2217

>  <Name> (323)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (323)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (323)
Topoisomerase

>  <Form> (323)
HCl & trihydrat

>  <CAS> (323)
136572-09-3

>  <URL> (323)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C16H16N6O

>  <MolWeight> (324)
308.33784

>  <Cat> (324)
S2218

>  <Name> (324)
Torkinib (PP242)

>  <Synonyms> (324)
TORKinib 

>  <Target> (324)
mTOR

>  <Form> (324)
Free Base

>  <CAS> (324)
1092351-67-1

>  <URL> (324)
http://www.selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/11271915322D

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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C27H27N5O2

>  <MolWeight> (325)
453.53558

>  <Cat> (325)
S2220

>  <Name> (325)
SB590885

>  <Synonyms> (325)
GSK2118436 

>  <Target> (325)
Raf

>  <Form> (325)
Free Base

>  <CAS> (325)
405554-55-4 

>  <URL> (325)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/11271915322D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C22H18O11

>  <MolWeight> (326)
458.37172

>  <Cat> (326)
S2250

>  <Name> (326)
(-)-Epigallocatechin gallate

>  <Synonyms> (326)
EGCG

>  <Target> (326)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (326)
Free Base

>  <CAS> (326)
989-51-5

>  <URL> (326)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 14 13  1  1  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
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C15H16O9

>  <MolWeight> (327)
340.28214

>  <Cat> (327)
S2258

>  <Name> (327)
Aesculin (Esculin)

>  <Synonyms> (327)
Esculin

>  <Target> (327)
Others

>  <Form> (327)
Free Base

>  <CAS> (327)
531-75-9

>  <URL> (327)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  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  4  1  0  0  0  0
  1 11  1  6  0  0  0
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 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C20H30O5

>  <MolWeight> (328)
350.4492

>  <Cat> (328)
S2261

>  <Name> (328)
Andrographolide

>  <Synonyms> (328)
N/A

>  <Target> (328)
NF-¦ÊB

>  <Form> (328)
Free Base

>  <CAS> (328)
5508-58-7

>  <URL> (328)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/11271915322D

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 14 15  2  0  0  0  0
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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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C15H10O5

>  <MolWeight> (329)
270.2369

>  <Cat> (329)
S2262

>  <Name> (329)
Apigenin

>  <Synonyms> (329)
N/A

>  <Target> (329)
P450

>  <Form> (329)
Free Base

>  <CAS> (329)
520-36-5

>  <URL> (329)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Ipriflavone.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   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
    0.0000    0.0024    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
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C18H16O3

>  <MolWeight> (330)
280.31784

>  <Cat> (330)
S2422

>  <Name> (330)
Ipriflavone

>  <Synonyms> (330)
N/A 

>  <Target> (330)
Others

>  <Form> (330)
Free Base

>  <CAS> (330)
35212-22-7

>  <URL> (330)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
Baicalin.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C21H18O11

>  <MolWeight> (331)
446.36102

>  <Cat> (331)
S2269

>  <Name> (331)
Baicalin

>  <Synonyms> (331)
N/A

>  <Target> (331)
GABA Receptor

>  <Form> (331)
Free Base

>  <CAS> (331)
21967-41-9

>  <URL> (331)
http://www.selleckchem.com/products/Baicalin.html

$$$$
Caffeic acid.cdx
csChFnd80/11271915322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C9H8O4

>  <MolWeight> (332)
180.15742

>  <Cat> (332)
S2277

>  <Name> (332)
Caffeic acid

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <CAS> (332)
331-39-5

>  <URL> (332)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/11271915322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C16H18O9

>  <MolWeight> (333)
354.30872

>  <Cat> (333)
S2280

>  <Name> (333)
Chlorogenic acid

>  <Synonyms> (333)
N/A

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
327-97-9

>  <URL> (333)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cryptotanshinone.cdx
csChFnd80/11271915322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C19H20O3

>  <MolWeight> (334)
296.3603

>  <Cat> (334)
S2285

>  <Name> (334)
Cryptotanshinone

>  <Synonyms> (334)
N/A

>  <Target> (334)
STAT

>  <Form> (334)
Free Base

>  <CAS> (334)
35825-57-1

>  <URL> (334)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/11271915322D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C62H111N11O12

>  <MolWeight> (335)
1202.61124

>  <Cat> (335)
S2286

>  <Name> (335)
Cyclosporin A

>  <Synonyms> (335)
Cyclosporine A

>  <Target> (335)
phosphatase

>  <Form> (335)
Free Base

>  <CAS> (335)
59865-13-3

>  <URL> (335)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/11271915322D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C15H24O5

>  <MolWeight> (336)
284.34806

>  <Cat> (336)
S2290

>  <Name> (336)
Dihydroartemisinin (DHA)

>  <Synonyms> (336)
N/A 

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
71939-50-9

>  <URL> (336)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C15H10O5

>  <MolWeight> (337)
270.2369

>  <Cat> (337)
S2295

>  <Name> (337)
Emodin

>  <Synonyms> (337)
N/A

>  <Target> (337)
Dehydrogenase

>  <Form> (337)
Free Base

>  <CAS> (337)
518-82-1

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/11271915322D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C20H16N2O5

>  <MolWeight> (338)
364.35144

>  <Cat> (338)
S2423

>  <Name> (338)
10-Hydroxycamptothecin

>  <Synonyms> (338)
N/A 

>  <Target> (338)
Topoisomerase

>  <Form> (338)
Free Base

>  <CAS> (338)
19685-09-7

>  <URL> (338)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C15H10O6

>  <MolWeight> (339)
286.2363

>  <Cat> (339)
S2298

>  <Name> (339)
Fisetin (Fustel)

>  <Synonyms> (339)
Fustel, Viset

>  <Target> (339)
Sirtuin

>  <Form> (339)
Free Base

>  <CAS> (339)
528-48-3

>  <URL> (339)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C16H12O4

>  <MolWeight> (340)
268.26408

>  <Cat> (340)
S2299

>  <Name> (340)
Formononetin (Formononetol)

>  <Synonyms> (340)
Biochanin B, Formononetol 

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <CAS> (340)
485-72-3

>  <URL> (340)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (341)
341

>  <Formula> (341)
C47H80O17

>  <MolWeight> (341)
917.1279

>  <Cat> (341)
S2306

>  <Name> (341)
Gynostemma Extract

>  <Synonyms> (341)
N/A

>  <Target> (341)
Others

>  <Form> (341)
Free Base

>  <CAS> (341)
80321-63-7 

>  <URL> (341)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/11271915322D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  1  0  0  0  0
  2  3  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
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 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C12H18N2O3S

>  <MolWeight> (342)
270.34792

>  <Cat> (342)
S2443

>  <Name> (342)
Tolbutamide

>  <Synonyms> (342)
N/A 

>  <Target> (342)
Potassium Channel 

>  <Form> (342)
Free Base

>  <CAS> (342)
64-77-7

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

$$$$
Hesperidin.cdx
csChFnd80/11271915322D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 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 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  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 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C28H34O15

>  <MolWeight> (343)
610.56056

>  <Cat> (343)
S2309

>  <Name> (343)
Hesperidin

>  <Synonyms> (343)
N/A

>  <Target> (343)
NULL

>  <Form> (343)
Free Base

>  <CAS> (343)
520-26-3

>  <URL> (343)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/11271915322D

 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
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    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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  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> (344)
344

>  <Formula> (344)
C18H18O2

>  <MolWeight> (344)
266.33432

>  <Cat> (344)
S2310

>  <Name> (344)
Honokiol

>  <Synonyms> (344)
N/A

>  <Target> (344)
Akt, MEK

>  <Form> (344)
Free Base

>  <CAS> (344)
35354-74-6

>  <URL> (344)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/11271915322D

 11 12  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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C9H9NO

>  <MolWeight> (345)
147.17386

>  <Cat> (345)
S2313

>  <Name> (345)
Indole-3-carbinol

>  <Synonyms> (345)
N/A

>  <Target> (345)
NF-¦ÊB

>  <Form> (345)
Free Base

>  <CAS> (345)
700-06-1

>  <URL> (345)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10  5  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C15H10O6

>  <MolWeight> (346)
286.2363

>  <Cat> (346)
S2314

>  <Name> (346)
Kaempferol

>  <Synonyms> (346)
N/A

>  <Target> (346)
Estrogen/progestogen Receptor modulator

>  <Form> (346)
Free Base

>  <CAS> (346)
520-18-3

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

$$$$
Limonin.cdx
csChFnd80/11271915322D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C26H30O8

>  <MolWeight> (347)
470.5116

>  <Cat> (347)
S2319

>  <Name> (347)
Limonin

>  <Synonyms> (347)
N/A

>  <Target> (347)
Others

>  <Form> (347)
Free Base

>  <CAS> (347)
1180-71-8

>  <URL> (347)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/11271915322D

 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
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    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
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C15H10O6

>  <MolWeight> (348)
286.2363

>  <Cat> (348)
S2320

>  <Name> (348)
Luteolin

>  <Synonyms> (348)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (348)
PDE

>  <Form> (348)
Free Base

>  <CAS> (348)
491-70-3 

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

$$$$
matrine.cdx
csChFnd80/11271915322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   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
    4.8497    4.9000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C15H24N2O

>  <MolWeight> (349)
248.36386

>  <Cat> (349)
S2322

>  <Name> (349)
Matrine ((+)-Matrine)

>  <Synonyms> (349)
(+)-Matrine

>  <Target> (349)
Opioid Receptor

>  <Form> (349)
Free Base

>  <CAS> (349)
519-02-8 

>  <URL> (349)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/11271915322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C15H12O8

>  <MolWeight> (350)
320.25098

>  <Cat> (350)
S2325

>  <Name> (350)
Morin hydrate (Aurantica)

>  <Synonyms> (350)
N/A

>  <Target> (350)
Others

>  <Form> (350)
Hydrate

>  <CAS> (350)
6202-27-3

>  <URL> (350)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/11271915322D

 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
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    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
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    8.4786    3.4927    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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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C15H10O8

>  <MolWeight> (351)
318.2351

>  <Cat> (351)
S2326

>  <Name> (351)
Myricetin (Cannabiscetin)

>  <Synonyms> (351)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (351)
NULL

>  <Form> (351)
Free Base

>  <CAS> (351)
529-44-2

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

$$$$
Naringin.cdx
csChFnd80/11271915322D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  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
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C27H32O14

>  <MolWeight> (352)
580.53458

>  <Cat> (352)
S2329

>  <Name> (352)
Naringin (Naringoside)

>  <Synonyms> (352)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (352)
P450 (e.g. CYP17)

>  <Form> (352)
Free Base

>  <CAS> (352)
10236-47-2 

>  <URL> (352)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/11271915322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    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
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C21H22O8

>  <MolWeight> (353)
402.39458

>  <Cat> (353)
S2333

>  <Name> (353)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (353)
N/A 

>  <Target> (353)
MMP

>  <Form> (353)
Free Base

>  <CAS> (353)
478-01-3

>  <URL> (353)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/11271915322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C30H48O3

>  <MolWeight> (354)
456.70032

>  <Cat> (354)
S2334

>  <Name> (354)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (354)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (354)
Antifection

>  <Form> (354)
Free Base

>  <CAS> (354)
508-02-1

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

$$$$
Oridonin.cdx
csChFnd80/11271915322D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    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
  7  8  1  0  0  0  0
  8  1  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
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C20H28O6

>  <MolWeight> (355)
364.43272

>  <Cat> (355)
S2335

>  <Name> (355)
Oridonin (Isodonol)

>  <Synonyms> (355)
Isodonol

>  <Target> (355)
Others

>  <Form> (355)
Free Base

>  <CAS> (355)
28957-04-2

>  <URL> (355)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/11271915322D

 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> (356)
356

>  <Formula> (356)
C5H4N2O4

>  <MolWeight> (356)
156.09626

>  <Cat> (356)
S2336

>  <Name> (356)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (356)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (356)
Others

>  <Form> (356)
Free Base

>  <CAS> (356)
65-86-1

>  <URL> (356)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C15H16O3

>  <MolWeight> (357)
244.28574

>  <Cat> (357)
S2337

>  <Name> (357)
Osthole (Osthol)

>  <Synonyms> (357)
Osthol, Ostole, Ostol

>  <Target> (357)
Others

>  <Form> (357)
Free Base

>  <CAS> (357)
484-12-8

>  <URL> (357)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/11271915322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C15H24N2O2

>  <MolWeight> (358)
264.36326

>  <Cat> (358)
S2338

>  <Name> (358)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (358)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <CAS> (358)
16837-52-8 

>  <URL> (358)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/11271915322D

 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> (359)
359

>  <Formula> (359)
C15H20O3

>  <MolWeight> (359)
248.3175

>  <Cat> (359)
S2341

>  <Name> (359)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (359)
N/A 

>  <Target> (359)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (359)
Free Base

>  <CAS> (359)
20554-84-1

>  <URL> (359)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/11271915322D

 20 21  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
    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
    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
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C15H14O5

>  <MolWeight> (360)
274.26866

>  <Cat> (360)
S2342

>  <Name> (360)
Phloretin

>  <Synonyms> (360)
Dihydronaringenin

>  <Target> (360)
SGLT

>  <Form> (360)
Free Base

>  <CAS> (360)
60-82-2

>  <URL> (360)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/11271915322D

 21 23  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
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C17H19NO3

>  <MolWeight> (361)
285.33766

>  <Cat> (361)
S2344

>  <Name> (361)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (361)
Piperin 

>  <Target> (361)
P450 (e.g. CYP17)

>  <Form> (361)
Free Base

>  <CAS> (361)
94-62-2 

>  <URL> (361)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    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
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 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 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C21H20O10

>  <MolWeight> (362)
432.3775

>  <Cat> (362)
S2346

>  <Name> (362)
Puerarin (Kakonein)

>  <Synonyms> (362)
NPI-31G 

>  <Target> (362)
5-HT Receptor

>  <Form> (362)
Free Base

>  <CAS> (362)
3681-99-0

>  <URL> (362)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/11271915322D

 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> (363)
363

>  <Formula> (363)
C15H14O9

>  <MolWeight> (363)
338.26626

>  <Cat> (363)
S2347

>  <Name> (363)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (363)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (363)
Others

>  <Form> (363)
Dihydrate

>  <CAS> (363)
6151-25-3

>  <URL> (363)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/11271915322D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    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  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  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C18H13N3O

>  <MolWeight> (364)
287.31532

>  <Cat> (364)
S2349

>  <Name> (364)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (364)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (364)
COX

>  <Form> (364)
Free Base

>  <CAS> (364)
84-26-4

>  <URL> (364)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/11271915322D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C27H30O16

>  <MolWeight> (365)
610.5175

>  <Cat> (365)
S2350

>  <Name> (365)
Rutin (Rutoside)

>  <Synonyms> (365)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (365)
NULL

>  <Form> (365)
Free Base

>  <CAS> (365)
153-18-4

>  <URL> (365)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Sclareol.cdx
csChFnd80/11271915322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    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  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  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  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C20H36O2

>  <MolWeight> (366)
308.49864

>  <Cat> (366)
S2354

>  <Name> (366)
Sclareol

>  <Synonyms> (366)
N/A

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <CAS> (366)
515-03-7

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

$$$$
Dihydromyricetin.cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C15H12O8

>  <MolWeight> (367)
320.25098

>  <Cat> (367)
S2399

>  <Name> (367)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (367)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (367)
Others

>  <Form> (367)
Free Base

>  <CAS> (367)
27200-12-0

>  <URL> (367)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C15H12O4

>  <MolWeight> (368)
256.25338

>  <Cat> (368)
S2404

>  <Name> (368)
Isoliquiritigenin

>  <Synonyms> (368)
N/A

>  <Target> (368)
Others

>  <Form> (368)
Free Base

>  <CAS> (368)
961-29-5

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

$$$$
Chrysophanic acid.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C15H10O4

>  <MolWeight> (369)
254.2375

>  <Cat> (369)
S2406

>  <Name> (369)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (369)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (369)
EGFR, mTOR

>  <Form> (369)
Free Base

>  <CAS> (369)
481-74-3

>  <URL> (369)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    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  1  1  0  0  0  0
  2  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
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C15H24O2

>  <MolWeight> (370)
236.34986

>  <Cat> (370)
S2407

>  <Name> (370)
Curcumol

>  <Synonyms> (370)
N/A

>  <Target> (370)
JAK

>  <Form> (370)
Free Base

>  <CAS> (370)
4871-97-0

>  <URL> (370)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/11271915322D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  8  1  1  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
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 34 35  1  0  0  0  0
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 36 38  1  1  0  0  0
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 37 40  1  6  0  0  0
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 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C41H68O14

>  <MolWeight> (371)
784.97022

>  <Cat> (371)
S2415

>  <Name> (371)
Astragaloside A

>  <Synonyms> (371)
Cyclosiversioside F

>  <Target> (371)
Calcium Channel

>  <Form> (371)
Free Base

>  <CAS> (371)
83207-58-3

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

$$$$
Chlorpromazine HCl.cdx
csChFnd80/11271915322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 N   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
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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  4  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C17H20Cl2N2S

>  <MolWeight> (372)
355.3251

>  <Cat> (372)
S2456

>  <Name> (372)
Chlorpromazine HCl

>  <Synonyms> (372)
Sonazine

>  <Target> (372)
Dopamine Receptor, Potassium Channel

>  <Form> (372)
Hydrochloride

>  <CAS> (372)
69-09-0

>  <URL> (372)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/11271915322D

 20 21  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
    8.4871    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C16H14O4

>  <MolWeight> (373)
270.27996

>  <Cat> (373)
S3942

>  <Name> (373)
Cardamonin

>  <Synonyms> (373)
Alpinetin chalcone

>  <Target> (373)
Calcium Channel

>  <Form> (373)
free base

>  <CAS> (373)
18956-16-6

>  <URL> (373)
http://selleckchem.com/products/cardamonin.html

$$$$
Estriol.cdx
csChFnd80/11271915322D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C18H24O3

>  <MolWeight> (374)
288.38136

>  <Cat> (374)
S2466

>  <Name> (374)
Estriol

>  <Synonyms> (374)
Oestriol

>  <Target> (374)
Estrogen/progestogen Receptor

>  <Form> (374)
Free Base

>  <CAS> (374)
50-27-1

>  <URL> (374)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Hexestrol.cdx
csChFnd80/11271915322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    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
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C18H22O2

>  <MolWeight> (375)
270.36608

>  <Cat> (375)
S2473

>  <Name> (375)
Hexestrol (Bibenzyl)

>  <Synonyms> (375)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (375)
Estrogen/progestogen Receptor

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152459-95-5

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Src

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934541-31-8

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TG101209

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N/A

>  <Target> (379)
Flt, JAK, c-RET

>  <Form> (379)
Free Base

>  <CAS> (379)
936091-14-4

>  <URL> (379)
http://www.selleckchem.com/products/tg101209.html

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380

>  <Formula> (380)
C25H24F2N2O3

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>  <Name> (380)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (380)
N/A

>  <Target> (380)
FXR

>  <Form> (380)
Free Base

>  <CAS> (380)
629664-81-9

>  <URL> (380)
http://www.selleckchem.com/products/way-362450.html

$$$$
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>  <Mol_ID> (381)
381

>  <Formula> (381)
C28H21N7OS

>  <MolWeight> (381)
503.57764

>  <Cat> (381)
S2719

>  <Name> (381)
AMG 900

>  <Synonyms> (381)
N/A

>  <Target> (381)
Aurora Kinase

>  <Form> (381)
Free Base

>  <CAS> (381)
945595-80-2

>  <URL> (381)
http://www.selleckchem.com/products/amg-900.html

$$$$

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>  <Mol_ID> (382)
382

>  <Formula> (382)
C22H30Cl2N4O6

>  <MolWeight> (382)
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>  <Cat> (382)
S2485

>  <Name> (382)
Mitoxantrone 2HCl

>  <Synonyms> (382)
NSC-301739

>  <Target> (382)
Topoisomerase

>  <Form> (382)
Dihydrochloride

>  <CAS> (382)
70476-82-3

>  <URL> (382)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
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    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C17H20O6

>  <MolWeight> (383)
320.3371

>  <Cat> (383)
S2487

>  <Name> (383)
Mycophenolic acid

>  <Synonyms> (383)
Mycophenolate, RS-61443

>  <Target> (383)
Dehydrogenase

>  <Form> (383)
Free Base

>  <CAS> (383)
24280-93-1

>  <URL> (383)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/11271915322D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C31H35N2NaO11

>  <MolWeight> (384)
634.60617

>  <Cat> (384)
S2492

>  <Name> (384)
Novobiocin sodium (Albamycin)

>  <Synonyms> (384)
Albamycin, Cathomycin

>  <Target> (384)
Topoisomerase

>  <Form> (384)
Sodium Salt

>  <CAS> (384)
1476-53-5

>  <URL> (384)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/11271915322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 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
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  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 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C25H17F2N5O3S

>  <MolWeight> (385)
505.4959864

>  <Cat> (385)
S2658

>  <Name> (385)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (385)
N/A 

>  <Target> (385)
PI3K, mTOR

>  <Form> (385)
Free Base

>  <CAS> (385)
1086062-66-9 

>  <URL> (385)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Ciclopirox.cdx
csChFnd80/11271915322D

 15 16  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
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    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  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C12H17NO2

>  <MolWeight> (386)
207.26888

>  <Cat> (386)
S2528

>  <Name> (386)
Ciclopirox (Penlac)

>  <Synonyms> (386)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (386)
ATPase

>  <Form> (386)
Free Base

>  <CAS> (386)
29342-05-0

>  <URL> (386)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/11271915322D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C22H38O7

>  <MolWeight> (387)
414.53292

>  <Cat> (387)
S2532

>  <Name> (387)
L-Ascorbyl 6-palmitate

>  <Synonyms> (387)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (387)
Others

>  <Form> (387)
Free Base

>  <CAS> (387)
137-66-6

>  <URL> (387)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
fty720.cdx
csChFnd80/11271915322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C19H34ClNO2

>  <MolWeight> (388)
343.93176

>  <Cat> (388)
S5002

>  <Name> (388)
Fingolimod (FTY720) HCl

>  <Synonyms> (388)
Gilenia 

>  <Target> (388)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (388)
Hydrochloride

>  <URL> (388)
http://www.selleckchem.com/products/FTY720.html

$$$$
Toremifene Citrate.cdx
csChFnd80/11271915322D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 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
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  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
 21 25  2  0  0  0  0
 21 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 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C32H36ClNO8

>  <MolWeight> (389)
598.08314

>  <Cat> (389)
S1776

>  <Name> (389)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (389)
Fareston, Acapodene

>  <Target> (389)
Estrogen/progestogen Receptor

>  <Form> (389)
Citrate 

>  <CAS> (389)
89778-27-8

>  <URL> (389)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/11271915322D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C22H18FN7O

>  <MolWeight> (390)
415.4230232

>  <Cat> (390)
S2226

>  <Name> (390)
CAL-101 (GS-1101)

>  <Synonyms> (390)
CAL101

>  <Target> (390)
PI3K 

>  <Form> (390)
Free Base

>  <CAS> (390)
870281-82-6

>  <URL> (390)
http://www.selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (391)
391

>  <Formula> (391)
C34H50N8O3

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BI6727 (Volasertib)

>  <Synonyms> (391)
N/A 

>  <Target> (391)
PLK 

>  <Form> (391)
Free Base

>  <CAS> (391)
755038-65-4

>  <URL> (391)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (392)
392

>  <Formula> (392)
C28H23N7O2

>  <MolWeight> (392)
489.52792

>  <Cat> (392)
S2227

>  <Name> (392)
PIK-294

>  <Synonyms> (392)
N/A 

>  <Target> (392)
PI3K 

>  <Form> (392)
Free Base

>  <CAS> (392)
900185-02-6

>  <URL> (392)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C14H22N4O4S

>  <MolWeight> (393)
342.41388

>  <Cat> (393)
S2225

>  <Name> (393)
TAME

>  <Synonyms> (393)
N/A

>  <Target> (393)
APC

>  <Form> (393)
Free Base

>  <CAS> (393)
901-47-3

>  <URL> (393)
http://www.selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C20H16ClN5O3

>  <MolWeight> (394)
409.82574

>  <Cat> (394)
S2231

>  <Name> (394)
Telatinib (BAY 57-9352)

>  <Synonyms> (394)
N/A 

>  <Target> (394)
VEGFR, PDGFR, c-Kit

>  <Form> (394)
Free Base

>  <CAS> (394)
332012-40-5

>  <URL> (394)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/11271915322D

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602306-29-6 

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 12  7  1  1  0  0  0
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 20 15  1  0  0  0  0
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 25 12  1  0  0  0  0
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M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C21H22N6O3

>  <MolWeight> (399)
406.43778

>  <Cat> (399)
S2624

>  <Name> (399)
OSI-027

>  <Synonyms> (399)
N/A 

>  <Target> (399)
mTOR

>  <Form> (399)
Free Base

>  <CAS> (399)
936890-98-1

>  <URL> (399)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/11271915322D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C17H17N7

>  <MolWeight> (400)
319.36378

>  <Cat> (400)
S2622

>  <Name> (400)
PP-121

>  <Synonyms> (400)
N/A

>  <Target> (400)
DNA-PK, mTOR, PDGF

>  <Form> (400)
Free Base

>  <CAS> (400)
1092788-83-4

>  <URL> (400)
http://www.selleckchem.com/products/PP121.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/11271915322D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1  8  1  1  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C19H19ClN3NaO6S

>  <MolWeight> (401)
475.87843

>  <Cat> (401)
S2564

>  <Name> (401)
Cloxacillin sodium

>  <Synonyms> (401)
Cloxapen, Cloxacap, Orbenin

>  <Target> (401)
Antifection

>  <Form> (401)
Sodium Salt & hydrate

>  <CAS> (401)
7081-44-9

>  <URL> (401)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 17 20  1  1  0  0  0
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 24 26  2  0  0  0  0
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 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
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 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C23H30O6

>  <MolWeight> (402)
402.4807

>  <Cat> (402)
S2559

>  <Name> (402)
Cortisone acetate (Cortone)

>  <Synonyms> (402)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (402)
Glucocorticoid Receptor

>  <Form> (402)
Free Base

>  <CAS> (402)
18357

>  <URL> (402)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
BKM-120.cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (403)
403

>  <Formula> (403)
C18H21F3N6O2

>  <MolWeight> (403)
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>  <Cat> (403)
S2247

>  <Name> (403)
BKM120 (NVP-BKM120)

>  <Synonyms> (403)
N/A 

>  <Target> (403)
PI3K

>  <Form> (403)
Free Base

>  <CAS> (403)
944396-07-0

>  <URL> (403)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (404)
404

>  <Formula> (404)
C19H12ClN3O2

>  <MolWeight> (404)
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>  <Cat> (404)
S2248

>  <Name> (404)
cx-4945 (Silmitasertib)

>  <Synonyms> (404)
N/A 

>  <Target> (404)
PKC

>  <Form> (404)
Free Base

>  <CAS> (404)
1009820-21-6

>  <URL> (404)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (405)
405

>  <Formula> (405)
C33H32Cl2F3NO3

>  <MolWeight> (405)
618.5132896

>  <Cat> (405)
S2630

>  <Name> (405)
GW3965 HCl

>  <Synonyms> (405)
GW-3965

>  <Target> (405)
Liver X Receptor

>  <Form> (405)
hydrochloride

>  <CAS> (405)
405911-17-3

>  <URL> (405)
http://www.selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (406)
406

>  <Formula> (406)
C22H19N5O

>  <MolWeight> (406)
369.41916

>  <Cat> (406)
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>  <Name> (406)
Galunisertib (LY2157299)

>  <Synonyms> (406)
N/A 

>  <Target> (406)
TGF-beta/Smad

>  <Form> (406)
Free Base

>  <CAS> (406)
700874-72-2

>  <URL> (406)
http://www.selleckchem.com/products/ly2157299.html

$$$$
TAK733.cdx
csChFnd80/11271915322D

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901119-35-5

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1166227-08-2 

>  <URL> (410)
http://www.selleckchem.com/products/a66.html

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>  <URL> (412)
http://www.selleckchem.com/products/as-252424.html

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N/A

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Chk

>  <Form> (413)
Free Base

>  <CAS> (413)
405168-58-3

>  <URL> (413)
http://www.selleckchem.com/products/chir-124.html

$$$$
MK0752.cdx
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>  <Form> (414)
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>  <CAS> (414)
471905-41-6 

>  <URL> (414)
http://www.selleckchem.com/products/mk-0752.html

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>  <Form> (415)
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>  <CAS> (415)
566939-85-3

>  <URL> (415)
http://www.selleckchem.com/products/TAK-700.html

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741713-40-6

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mTOR

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Free Base

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1144068-46-1

>  <URL> (420)
http://www.selleckchem.com/products/wye-125132.html

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BMS-754807.cdx
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>  <Mol_ID> (421)
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>  <Target> (421)
IGF-1R

>  <Form> (421)
Free Base

>  <CAS> (421)
1001350-96-4

>  <URL> (421)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
untitled.cdx
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422

>  <Formula> (422)
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>  <MolWeight> (422)
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>  <Synonyms> (422)
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>  <Target> (422)
IGF-1R

>  <Form> (422)
Free Base

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468740-43-4

>  <URL> (422)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
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>  <Mol_ID> (423)
423

>  <Formula> (423)
C21H27N7O3

>  <MolWeight> (423)
425.48418

>  <Cat> (423)
S1113

>  <Name> (423)
GSK690693

>  <Synonyms> (423)
N/A

>  <Target> (423)
Akt

>  <Form> (423)
Free Base

>  <CAS> (423)
937174-76-0

>  <URL> (423)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (424)
424

>  <Formula> (424)
C21H20O6

>  <MolWeight> (424)
368.3799

>  <Cat> (424)
S1848

>  <Name> (424)
Curcumin

>  <Synonyms> (424)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (424)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (424)
Free Base

>  <CAS> (424)
458-37-7

>  <URL> (424)
http://www.selleckchem.com/products/Curcumin.html

$$$$
LY2603618.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (425)
425

>  <Formula> (425)
C18H22BrN5O3

>  <MolWeight> (425)
436.30298

>  <Cat> (425)
S2626

>  <Name> (425)
LY2603618 (IC-83)

>  <Synonyms> (425)
N/A 

>  <Target> (425)
Chk

>  <Form> (425)
Free Base

>  <CAS> (425)
911222-45-2

>  <URL> (425)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
GSK1120212.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (426)
426

>  <Formula> (426)
C26H23FIN5O4

>  <MolWeight> (426)
615.3947932

>  <Cat> (426)
S2673

>  <Name> (426)
GSK1120212 (Trametinib)

>  <Synonyms> (426)
GSK212 

>  <Target> (426)
MEK 

>  <Form> (426)
Free Base

>  <CAS> (426)
871700-17-3

>  <URL> (426)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
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908115-27-5

>  <URL> (429)
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>  <URL> (430)
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>  <Mol_ID> (431)
431

>  <Formula> (431)
C32H34Cl2N4O4S

>  <MolWeight> (431)
641.60776

>  <Cat> (431)
S1070

>  <Name> (431)
PHA-665752

>  <Synonyms> (431)
N/A 

>  <Target> (431)
c-Met

>  <Form> (431)
Free Base

>  <CAS> (431)
477575-56-7

>  <URL> (431)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (432)
432

>  <Formula> (432)
C29H40N2O9

>  <MolWeight> (432)
560.6359

>  <Cat> (432)
S2713

>  <Name> (432)
Geldanamycin

>  <Synonyms> (432)
N/A

>  <Target> (432)
HSP

>  <Form> (432)
Free Base

>  <CAS> (432)
30562-34-6

>  <URL> (432)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (433)
433

>  <Formula> (433)
C26H29N3O3

>  <MolWeight> (433)
431.52676

>  <Cat> (433)
S2700

>  <Name> (433)
KX2-391

>  <Synonyms> (433)
N/A

>  <Target> (433)
Src

>  <Form> (433)
Free Base

>  <CAS> (433)
897016-82-9

>  <URL> (433)
http://www.selleckchem.com/products/kx2-391.html

$$$$
GSK1838705A.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (434)
434

>  <Formula> (434)
C27H29FN8O3

>  <MolWeight> (434)
532.5693632

>  <Cat> (434)
S2703

>  <Name> (434)
GSK1838705A

>  <Synonyms> (434)
N/A

>  <Target> (434)
IGF-1, ALK

>  <Form> (434)
Free Base

>  <CAS> (434)
1116235-97-2

>  <URL> (434)
http://www.selleckchem.com/products/gsk1838705a.html

$$$$
YO 01027.cdx
csChFnd80/11271915322D

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N/A

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Free Base

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209984-56-5

>  <URL> (435)
http://www.selleckchem.com/products/yo-01027.html

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csChFnd80/11271915322D

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Raf

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Free Base

>  <CAS> (436)
208260-29-1

>  <URL> (436)
http://www.selleckchem.com/products/zm-336372.html

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>  <Form> (437)
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>  <CAS> (437)
942918-07-2

>  <URL> (437)
http://www.selleckchem.com/products/gsk1070916.html

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Fedratinib (SAR302503, TG101348)

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N/A

>  <Target> (438)
JAK 

>  <Form> (438)
Free Base

>  <CAS> (438)
936091-26-8

>  <URL> (438)
http://www.selleckchem.com/products/tg-101348.html

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>  <Mol_ID> (439)
439

>  <Formula> (439)
C24H32N6O3

>  <MolWeight> (439)
452.54928

>  <Cat> (439)
S2731

>  <Name> (439)
AZ 3146

>  <Synonyms> (439)
N/A

>  <Target> (439)
Kinesin

>  <Form> (439)
Free Base

>  <CAS> (439)
1124329-14-1

>  <URL> (439)
http://www.selleckchem.com/products/az-3146.html

$$$$
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CH5132799

>  <Synonyms> (440)
N/A

>  <Target> (440)
PI3K, mTOR

>  <Form> (440)
Free Base

>  <CAS> (440)
1007207-67-1

>  <URL> (440)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
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>  <Mol_ID> (441)
441

>  <Formula> (441)
C23H30N8O3S

>  <MolWeight> (441)
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>  <Cat> (441)
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>  <Name> (441)
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>  <Synonyms> (441)
N/A 

>  <Target> (441)
mTOR, PI3K

>  <Form> (441)
Free Base

>  <CAS> (441)
1032754-93-0

>  <URL> (441)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
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>  <Mol_ID> (442)
442

>  <Formula> (442)
C21H21Cl2NO5

>  <MolWeight> (442)
438.30114

>  <Cat> (442)
S2679

>  <Name> (442)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (442)
N/A

>  <Target> (442)
CDK

>  <Form> (442)
Hydrochloride

>  <CAS> (442)
131740-09-5

>  <URL> (442)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

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443

>  <Formula> (443)
C22H19BrF2N2O3

>  <MolWeight> (443)
477.2986664

>  <Cat> (443)
S2726

>  <Name> (443)
PH-797804

>  <Synonyms> (443)
N/A

>  <Target> (443)
p38 MAPK

>  <Form> (443)
Free Base

>  <CAS> (443)
586379-66-0

>  <URL> (443)
http://www.selleckchem.com/products/ph-797804.html

$$$$
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csChFnd80/11271915322D

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>  <Mol_ID> (444)
444

>  <Formula> (444)
C24H25ClFN5O2

>  <MolWeight> (444)
469.9390032

>  <Cat> (444)
S2727

>  <Name> (444)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (444)
N/A

>  <Target> (444)
EGFR

>  <Form> (444)
Free Base

>  <CAS> (444)
1110813-31-4

>  <URL> (444)
http://www.selleckchem.com/products/pf299804.html

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INK 128.cdx
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>  <Mol_ID> (445)
445

>  <Formula> (445)
C15H15N7O

>  <MolWeight> (445)
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>  <Cat> (445)
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INK 128 (MLN0128)

>  <Synonyms> (445)
N/A 

>  <Target> (445)
mTOR 

>  <Form> (445)
Free Base

>  <CAS> (445)
1224844-38-5

>  <URL> (445)
http://www.selleckchem.com/products/ink128.html

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>  <Mol_ID> (446)
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Dinaciclib (SCH727965)

>  <Synonyms> (446)
N/A 

>  <Target> (446)
CDK

>  <Form> (446)
Free Base

>  <CAS> (446)
779353-01-4

>  <URL> (446)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

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M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C22H21ClFN3O3S

>  <MolWeight> (447)
461.9368432

>  <Cat> (447)
S2770

>  <Name> (447)
MK-5108 (VX-689)

>  <Synonyms> (447)
N/A 

>  <Target> (447)
Aurora Kinase

>  <Form> (447)
Free Base

>  <CAS> (447)
1010085-13-8

>  <URL> (447)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C26H29N5O2

>  <MolWeight> (448)
443.54076

>  <Cat> (448)
S2730

>  <Name> (448)
Crenolanib (CP-868596)

>  <Synonyms> (448)
N/A 

>  <Target> (448)
PDGFR

>  <Form> (448)
Free Base

>  <CAS> (448)
670220-88-9

>  <URL> (448)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C23H28N4O2

>  <MolWeight> (449)
392.49402

>  <Cat> (449)
S2738

>  <Name> (449)
PAC-1

>  <Synonyms> (449)
Procaspase activating compound 1

>  <Target> (449)
Caspase

>  <Form> (449)
Free Base

>  <CAS> (449)
315183-21-2

>  <URL> (449)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C20H22ClN3O2

>  <MolWeight> (450)
371.86058

>  <Cat> (450)
S2627

>  <Name> (450)
Tubastatin A hydrochloride

>  <Synonyms> (450)
N/A

>  <Target> (450)
HDAC

>  <Form> (450)
Hydrochloride

>  <CAS> (450)
1310693-92-5

>  <URL> (450)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/11271915322D

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    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C16H14ClN3O2

>  <MolWeight> (451)
315.75426

>  <Cat> (451)
S2728

>  <Name> (451)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (451)
Tyrphostin AG-1478

>  <Target> (451)
EGFR

>  <Form> (451)
Free Base

>  <CAS> (451)
153436-53-4

>  <URL> (451)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C22H27N5O4

>  <MolWeight> (452)
425.48088

>  <Cat> (452)
S2743

>  <Name> (452)
PF-04691502

>  <Synonyms> (452)
N/A

>  <Target> (452)
mTOR, PI3K, Akt

>  <Form> (452)
Free Base

>  <CAS> (452)
1013101-36-4 

>  <URL> (452)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lonidamine.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.3636    0.0000 C   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 N   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
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    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
 10 11  1  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
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 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C15H10Cl2N2O2

>  <MolWeight> (453)
321.1581

>  <Cat> (453)
S2610

>  <Name> (453)
Lonidamine

>  <Synonyms> (453)
N/A

>  <Target> (453)
Others

>  <Form> (453)
Free Base

>  <CAS> (453)
50264-69-2

>  <URL> (453)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Tolfenamic acid.cdx
csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C14H12ClNO2

>  <MolWeight> (454)
261.70358

>  <Cat> (454)
S1959

>  <Name> (454)
Tolfenamic acid

>  <Synonyms> (454)
N/A

>  <Target> (454)
COX

>  <Form> (454)
Free Base

>  <CAS> (454)
13710-19-5

>  <URL> (454)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
10-DAB.cdx
csChFnd80/11271915322D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C29H36O10

>  <MolWeight> (455)
544.59014

>  <Cat> (455)
S2409

>  <Name> (455)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (455)
N/A 

>  <Target> (455)
Others

>  <Form> (455)
Free Base

>  <CAS> (455)
32981-86-5

>  <URL> (455)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/11271915322D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8578    4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 18 20  1  0  0  0  0
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 31 47  1  6  0  0  0
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 48 50  1  0  0  0  0
 44 51  1  6  0  0  0
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 58 59  2  0  0  0  0
 59 53  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C45H53NO14

>  <MolWeight> (456)
831.90062

>  <Cat> (456)
S2408

>  <Name> (456)
Cephalomannine

>  <Synonyms> (456)
N/A

>  <Target> (456)
Others

>  <Form> (456)
Free Base

>  <CAS> (456)
71610-00-9

>  <URL> (456)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Geniposidic acid.cdx
csChFnd80/11271915322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   10.4854    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  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  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
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 13 20  1  1  0  0  0
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 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
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  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C16H22O10

>  <MolWeight> (457)
374.33988

>  <Cat> (457)
S2413

>  <Name> (457)
Geniposidic acid

>  <Synonyms> (457)
N/A

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
Free Base

>  <CAS> (457)
27741-01-1

>  <URL> (457)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Cytidine.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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> (458)
458

>  <Formula> (458)
C9H13N3O5

>  <MolWeight> (458)
243.21662

>  <Cat> (458)
S2053

>  <Name> (458)
Cytidine

>  <Synonyms> (458)
N/A

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
65-46-3

>  <URL> (458)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/11271915322D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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 10  5  1  1  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> (459)
459

>  <Formula> (459)
C9H11FN2O5

>  <MolWeight> (459)
246.1924432

>  <Cat> (459)
S2045

>  <Name> (459)
Doxifluridine

>  <Synonyms> (459)
N/A

>  <Target> (459)
Phosphorylase

>  <Form> (459)
Free Base

>  <CAS> (459)
436349

>  <URL> (459)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/11271915322D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C5H4ClNO2

>  <MolWeight> (460)
145.54376

>  <Cat> (460)
S2055

>  <Name> (460)
Gimeracil

>  <Synonyms> (460)
N/A

>  <Target> (460)
Dehydrogenase

>  <Form> (460)
Free Base

>  <CAS> (460)
103766-25-2

>  <URL> (460)
http://www.selleckchem.com/products/gimeracil.html

$$$$
AMG 458.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (461)
461

>  <Formula> (461)
C30H29N5O5

>  <MolWeight> (461)
539.58176

>  <Cat> (461)
S2747

>  <Name> (461)
AMG458

>  <Synonyms> (461)
N/A

>  <Target> (461)
c-Met

>  <Form> (461)
Free Base

>  <CAS> (461)
913376-83-7 

>  <URL> (461)
http://www.selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (462)
462

>  <Formula> (462)
C29H27N7O4S

>  <MolWeight> (462)
569.63418

>  <Cat> (462)
S2752

>  <Name> (462)
HER2 Inhibitor 1

>  <Synonyms> (462)
N/A

>  <Target> (462)
HER2, EGFR

>  <Form> (462)
Free Base

>  <CAS> (462)
937265-83-3

>  <URL> (462)
http://www.selleckchem.com/products/arry-380.html

$$$$
PHA-848125.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (463)
463

>  <Formula> (463)
C25H32N8O

>  <MolWeight> (463)
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>  <Cat> (463)
S2751

>  <Name> (463)
PHA-848125

>  <Synonyms> (463)
N/A

>  <Target> (463)
CDK

>  <Form> (463)
Free Base

>  <CAS> (463)
802539-81-7

>  <URL> (463)
http://www.selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C15H17FN4O3

>  <MolWeight> (464)
320.3188832

>  <Cat> (464)
S1756

>  <Name> (464)
Enoxacin (Penetrex)

>  <Synonyms> (464)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (464)
Topoisomerase

>  <Form> (464)
Free Base

>  <CAS> (464)
74011-58-8

>  <URL> (464)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (465)
465

>  <Formula> (465)
C24H31N3O3

>  <MolWeight> (465)
409.52124

>  <Cat> (465)
S1163

>  <Name> (465)
Onalespib (AT13387)

>  <Synonyms> (465)
N/A

>  <Target> (465)
HSP

>  <Form> (465)
Free Base

>  <CAS> (465)
912999-49-6

>  <URL> (465)
http://www.selleckchem.com/products/at13387.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (466)
466

>  <Formula> (466)
C20H20N4O3

>  <MolWeight> (466)
364.3978

>  <Cat> (466)
S1159

>  <Name> (466)
Ganetespib (STA-9090)

>  <Synonyms> (466)
N/A 

>  <Target> (466)
HSP

>  <Form> (466)
Free Base

>  <CAS> (466)
888216-25-9

>  <URL> (466)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (467)
467

>  <Formula> (467)
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>  <MolWeight> (467)
425.48242

>  <Cat> (467)
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>  <Name> (467)
GW788388

>  <Synonyms> (467)
N/A

>  <Target> (467)
TGF-beta/Smad

>  <Form> (467)
Free Base

>  <CAS> (467)
452342-67-5

>  <URL> (467)
http://www.selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C29H26ClFN4O4S

>  <MolWeight> (468)
581.0575432

>  <Cat> (468)
S2111

>  <Name> (468)
Lapatinib

>  <Synonyms> (468)
N/A

>  <Target> (468)
EGFR, HER2

>  <Form> (468)
Free Base

>  <CAS> (468)
231277-92-2

>  <URL> (468)
http://www.selleckchem.com/products/lapatinib.html

$$$$
NVP-BGT226.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C32H29F3N6O6

>  <MolWeight> (469)
650.6044696

>  <Cat> (469)
S2749

>  <Name> (469)
NVP-BGT226

>  <Synonyms> (469)
N/A 

>  <Target> (469)
PI3K, mTOR

>  <Form> (469)
Maleate

>  <CAS> (469)
1245537-68-1

>  <URL> (469)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C14H12F3N3O5

>  <MolWeight> (470)
359.2573896

>  <Cat> (470)
S1162

>  <Name> (470)
PA-824

>  <Synonyms> (470)
N/A

>  <Target> (470)
Antifection

>  <Form> (470)
Free Base

>  <CAS> (470)
187235-37-6

>  <URL> (470)
http://www.selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/11271915322D

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>  <Synonyms> (471)
N/A

>  <Target> (471)
PI3K 

>  <Form> (471)
Free Base

>  <CAS> (471)
371942-69-7

>  <URL> (471)
http://www.selleckchem.com/products/ym201636.html

$$$$
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472

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C30H42N2O9

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S2685

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>  <Target> (472)
HSP

>  <Form> (472)
Free Base

>  <CAS> (472)
819812-04-9

>  <URL> (472)
http://www.selleckchem.com/products/kw-2478.html

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473

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C6H7N5

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3-Methyladenine (3-MA)

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3-MA

>  <Target> (473)
PI3K

>  <Form> (473)
Free Base

>  <CAS> (473)
5142-23-4

>  <URL> (473)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/11271915322D

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474

>  <Formula> (474)
C23H19N3O2

>  <MolWeight> (474)
369.41586

>  <Cat> (474)
S2753

>  <Name> (474)
ARQ 197 (Tivantinib)

>  <Synonyms> (474)
N/A 

>  <Target> (474)
c-Met

>  <Form> (474)
Free Base

>  <CAS> (474)
905854-02-6

>  <URL> (474)
http://www.selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
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475

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C23H26IN7O2S

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BX-795

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N/A

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PDK-1, IKK

>  <Form> (475)
Free Base

>  <CAS> (475)
702675-74-9

>  <URL> (475)
http://www.selleckchem.com/products/bx-795.html

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847499-27-8

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http://www.selleckchem.com/products/cep-18770.html

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c-Met

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1185763-69-2

>  <URL> (478)
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N/A 

>  <Target> (480)
CETP 

>  <Form> (480)
Free Base

>  <CAS> (480)
211513-37-0

>  <URL> (480)
http://www.selleckchem.com/products/dalcetrapib-jtt-705.html

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csChFnd80/11271915322D

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481

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C19H14N2O4

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RG108

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N/A 

>  <Target> (481)
Transferases

>  <Form> (481)
Free Base

>  <CAS> (481)
48208-26-0

>  <URL> (481)
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482

>  <Formula> (482)
C24H25FO5S

>  <MolWeight> (482)
444.5157032

>  <Cat> (482)
S2760

>  <Name> (482)
Canagliflozin

>  <Synonyms> (482)
N/A

>  <Target> (482)
SGLT 

>  <Form> (482)
Free Base

>  <CAS> (482)
842133-18-0

>  <URL> (482)
http://www.selleckchem.com/products/canagliflozin.html

$$$$
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483

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>  <Synonyms> (483)
N/A

>  <Target> (483)
HDAC, PI3K

>  <Form> (483)
Free Base

>  <CAS> (483)
1339928-25-4

>  <URL> (483)
http://www.selleckchem.com/products/cudc-907.html

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M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C27H33FN6O7

>  <MolWeight> (484)
572.5853232

>  <Cat> (484)
S2769

>  <Name> (484)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (484)
CHIR-258 Dilactic acid 

>  <Target> (484)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (484)
Dilactic Acid 

>  <CAS> (484)
852433-84-2

>  <URL> (484)
http://www.selleckchem.com/products/dovitinib.html

$$$$
BMS265246.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C18H17F2N3O2

>  <MolWeight> (485)
345.3432864

>  <Cat> (485)
S2014

>  <Name> (485)
BMS-265246

>  <Synonyms> (485)
 N/A  

>  <Target> (485)
CDK

>  <Form> (485)
Free Base

>  <CAS> (485)
582315-72-8

>  <URL> (485)
http://www.selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/11271915322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C20H21N3O2

>  <MolWeight> (486)
335.39964

>  <Cat> (486)
S2186

>  <Name> (486)
SB-505124

>  <Synonyms> (486)
N/A 

>  <Target> (486)
TGF-beta/Smad 

>  <Form> (486)
Free Base

>  <CAS> (486)
694433-59-5

>  <URL> (486)
http://www.selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C24H25N5O5S

>  <MolWeight> (487)
495.5508

>  <Cat> (487)
S2774

>  <Name> (487)
MK-2461

>  <Synonyms> (487)
N/A 

>  <Target> (487)
c-Met, FGFR, PDGFR

>  <Form> (487)
Free Base

>  <CAS> (487)
917879-39-1

>  <URL> (487)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C14H11N3O3S

>  <MolWeight> (488)
301.32044

>  <Cat> (488)
S2775

>  <Name> (488)
Nocodazole

>  <Synonyms> (488)
N/A 

>  <Target> (488)
Microtubule Associated

>  <Form> (488)
Free Base

>  <CAS> (488)
31430-18-9

>  <URL> (488)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/11271915322D

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mTOR

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Cannabinoid Receptor 

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168273-06-1

>  <URL> (495)
http://www.selleckchem.com/products/rimonabant-sr141716.html

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XRP-6258 

>  <Target> (496)
Microtubule Associated

>  <Form> (496)
Free Base

>  <CAS> (496)
183133-96-2

>  <URL> (496)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Piceatannol.cdx
csChFnd80/11271915322D

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Piceatannol

>  <Synonyms> (497)
N/A 

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <CAS> (497)
10083-24-6

>  <URL> (497)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/11271915322D

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498

>  <Formula> (498)
C25H22N6O2

>  <MolWeight> (498)
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>  <Cat> (498)
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>  <Name> (498)
Sotrastaurin (AEB071)

>  <Synonyms> (498)
N/A 

>  <Target> (498)
PKC 

>  <Form> (498)
Free Base

>  <CAS> (498)
425637-18-9

>  <URL> (498)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (499)
499

>  <Formula> (499)
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>  <Synonyms> (499)
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>  <Target> (499)
Transferase

>  <Form> (499)
Free Base

>  <CAS> (499)
193275-84-2

>  <URL> (499)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/11271915322D

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Sirtinol

>  <Synonyms> (500)
N/A 

>  <Target> (500)
Sirtuin 

>  <Form> (500)
Free Base

>  <CAS> (500)
410536-97-9

>  <URL> (500)
http://www.selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/11271915322D

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    4.0553    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8553    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2460    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
  1  4  2  0  0  0  0
  1  5  1  0  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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C19H20N2O3

>  <MolWeight> (501)
324.3737

>  <Cat> (501)
S3032

>  <Name> (501)
Bindarit

>  <Synonyms> (501)
N/A 

>  <Target> (501)
Others

>  <Form> (501)
Free Base

>  <CAS> (501)
130641-38-2

>  <URL> (501)
http://www.selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/11271915322D

 29 34  0  0  0  0  0  0  0  0999 V2000
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  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  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C26H32N2O

>  <MolWeight> (502)
388.54508

>  <Cat> (502)
S2803

>  <Name> (502)
Galeterone (TOK-001)

>  <Synonyms> (502)
VN124-1 

>  <Target> (502)
Androgen Receptor, P450

>  <Form> (502)
Free Base

>  <CAS> (502)
851983-85-2

>  <URL> (502)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    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
  1  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  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C13H16N2O2

>  <MolWeight> (503)
232.27834

>  <Cat> (503)
S1672

>  <Name> (503)
Aminoglutethimide (Cytadren)

>  <Synonyms> (503)
N/A

>  <Target> (503)
Aromatase

>  <Form> (503)
Free Base

>  <CAS> (503)
125-84-8

>  <URL> (503)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/11271915322D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C41H42N4O8

>  <MolWeight> (504)
718.79418

>  <Cat> (504)
S1786

>  <Name> (504)
Verteporfin (Visudyne)

>  <Synonyms> (504)
Visudyne

>  <Target> (504)
5-alpha Reductase 

>  <Form> (504)
Free Base

>  <CAS> (504)
129497-78-5

>  <URL> (504)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
AZD4547.cdx
csChFnd80/11271915322D

 34 37  0  0  0  0  0  0  0  0999 V2000
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Akt 

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1001264-89-6

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>  <URL> (508)
http://www.selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/11271915322D

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509

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Alpelisib (BYL719)

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N/A 

>  <Target> (509)
PI3K

>  <Form> (509)
Free Base

>  <CAS> (509)
1217486-61-7

>  <URL> (509)
http://www.selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (510)
510

>  <Formula> (510)
C24H26N6O2S

>  <MolWeight> (510)
462.56724

>  <Cat> (510)
S2806

>  <Name> (510)
CEP33779

>  <Synonyms> (510)
N/A

>  <Target> (510)
JAK

>  <Form> (510)
Free Base

>  <CAS> (510)
1257704-57-6

>  <URL> (510)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (511)
511

>  <Formula> (511)
C15H15N3O2

>  <MolWeight> (511)
269.2985

>  <Cat> (511)
S2818

>  <Name> (511)
CI994 (Tacedinaline)

>  <Synonyms> (511)
PD-123654 

>  <Target> (511)
HDAC

>  <Form> (511)
Free Base

>  <CAS> (511)
112522-64-2

>  <URL> (511)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (512)
512

>  <Formula> (512)
C27H30ClNO10

>  <MolWeight> (512)
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>  <Cat> (512)
S3035

>  <Name> (512)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (512)
N/A 

>  <Target> (512)
Telomerase

>  <Form> (512)
Hydrochloride

>  <CAS> (512)
23541-50-6

>  <URL> (512)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (513)
513

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FAK

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Free Base

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761437-28-9

>  <URL> (513)
http://www.selleckchem.com/products/nvp-tae226.html

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>  <Mol_ID> (514)
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CP 673451

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CP673451 

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Others

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Free Base

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343787-29-1

>  <URL> (514)
http://www.selleckchem.com/products/CP-673451.html

$$$$
Thalidomide.cdx
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>  <Mol_ID> (515)
515

>  <Formula> (515)
C13H10N2O4

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258.2295

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Thalidomide

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Thalomid 

>  <Target> (515)
E3 Ligase ,TNF-alpha

>  <Form> (515)
Free Base

>  <CAS> (515)
50-35-1

>  <URL> (515)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (516)
516

>  <Formula> (516)
C23H36N2O2

>  <MolWeight> (516)
372.54414

>  <Cat> (516)
S1197

>  <Name> (516)
Finasteride

>  <Synonyms> (516)
N/A 

>  <Target> (516)
5-alpha Reductase

>  <Form> (516)
Free Base

>  <CAS> (516)
98319-26-7

>  <URL> (516)
http://www.selleckchem.com/products/Finasteride.html

$$$$
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csChFnd80/11271915322D

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517

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C6H10N6O

>  <MolWeight> (517)
182.1832

>  <Cat> (517)
S1221

>  <Name> (517)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (517)
DTIC 

>  <Target> (517)
DNA/RNA Synthesis

>  <Form> (517)
Free Base

>  <CAS> (517)
891986

>  <URL> (517)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
PHA.cdx
csChFnd80/11271915322D

 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
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 11  7  2  0  0  0  0
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 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C12H11N3O

>  <MolWeight> (518)
213.23524

>  <Cat> (518)
S2742

>  <Name> (518)
PHA-767491

>  <Synonyms> (518)
N/A 

>  <Target> (518)
CDK

>  <Form> (518)
Free Base

>  <CAS> (518)
845714-00-3

>  <URL> (518)
http://www.selleckchem.com/products/pha-767491.html

$$$$
TPCA-1.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C12H10FN3O2S

>  <MolWeight> (519)
279.2901032

>  <Cat> (519)
S2824

>  <Name> (519)
TPCA-1

>  <Synonyms> (519)
N/A 

>  <Target> (519)
IKK

>  <Form> (519)
Free Base

>  <CAS> (519)
507475-17-4

>  <URL> (519)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Estradiol Valerate.cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C23H32O3

>  <MolWeight> (520)
356.49838

>  <Cat> (520)
S3149

>  <Name> (520)
Estradiol valerate

>  <Synonyms> (520)
N/A 

>  <Target> (520)
Estrogen/progestogen Receptor

>  <Form> (520)
Free Base

>  <CAS> (520)
979-32-8

>  <URL> (520)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Flumequine.cdx
csChFnd80/11271915322D

 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
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2735    0.0015    0.0000 F   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
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 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> (521)
521

>  <Formula> (521)
C14H12FNO3

>  <MolWeight> (521)
261.2483832

>  <Cat> (521)
S3181

>  <Name> (521)
Flumequine

>  <Synonyms> (521)
N/A 

>  <Target> (521)
Topoisomerase

>  <Form> (521)
Free Base

>  <CAS> (521)
42835-25-6

>  <URL> (521)
http://www.selleckchem.com/products/flumequine.html

$$$$
AZD 6482.cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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
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  2  7  2  0  0  0  0
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 21 30  1  0  0  0  0
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 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C22H24N4O4

>  <MolWeight> (522)
408.45036

>  <Cat> (522)
S1462

>  <Name> (522)
AZD6482

>  <Synonyms> (522)
N/A 

>  <Target> (522)
PI3K

>  <Form> (522)
Free Base

>  <CAS> (522)
1173900-33-8

>  <URL> (522)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/11271915322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C22H19ClN6O2S

>  <MolWeight> (523)
466.94326

>  <Cat> (523)
S2755

>  <Name> (523)
Varlitinib

>  <Synonyms> (523)
ARRY334543

>  <Target> (523)
EGFR

>  <Form> (523)
Free Base

>  <CAS> (523)
845272-21-1

>  <URL> (523)
http://www.selleckchem.com/products/arry334543.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C40H57N5O7

>  <MolWeight> (524)
719.90988

>  <Cat> (524)
S2853

>  <Name> (524)
Carfilzomib (PR-171)

>  <Synonyms> (524)
N/A 

>  <Target> (524)
Proteasome

>  <Form> (524)
Free Base

>  <CAS> (524)
868540-17-4

>  <URL> (524)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C17H14O4S

>  <MolWeight> (525)
314.35566

>  <Cat> (525)
S3043

>  <Name> (525)
Rofecoxib (Vioxx)

>  <Synonyms> (525)
N/A 

>  <Target> (525)
COX

>  <Form> (525)
Free Base

>  <CAS> (525)
N/A 

>  <URL> (525)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
BML-190.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C23H23ClN2O4

>  <MolWeight> (526)
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>  <Cat> (526)
S2854

>  <Name> (526)
BML-190

>  <Synonyms> (526)
Indomethacin Morpholinylamide 

>  <Target> (526)
Cannabinoid Receptor

>  <Form> (526)
Free Base

>  <CAS> (526)
2854-32-2

>  <URL> (526)
http://www.selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C15H14N2O

>  <MolWeight> (527)
238.28446

>  <Cat> (527)
S2845

>  <Name> (527)
Semaxanib (SU5416)

>  <Synonyms> (527)
N/A 

>  <Target> (527)
VEGFR

>  <Form> (527)
Free Base

>  <CAS> (527)
194413-58-6

>  <URL> (527)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C18H22N4O4

>  <MolWeight> (528)
358.39168

>  <Cat> (528)
S2842

>  <Name> (528)
SAR131675

>  <Synonyms> (528)
N/A 

>  <Target> (528)
VEGFR

>  <Form> (528)
Free Base

>  <CAS> (528)
N/A

>  <URL> (528)
http://www.selleckchem.com/products/sar131675.html

$$$$
StemRegenin 1.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (529)
529

>  <Formula> (529)
C24H23N5OS

>  <MolWeight> (529)
429.53732

>  <Cat> (529)
S2858

>  <Name> (529)
StemRegenin 1

>  <Synonyms> (529)
N/A 

>  <Target> (529)
AhR

>  <Form> (529)
Free Base

>  <CAS> (529)
1227633-49-9

>  <URL> (529)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (530)
530

>  <Formula> (530)
C9H12ClN3O4

>  <MolWeight> (530)
261.66228

>  <Cat> (530)
S1973

>  <Name> (530)
Cyclocytidine HCl

>  <Synonyms> (530)
N/A 

>  <Target> (530)
DNA/RNA Synthesis

>  <Form> (530)
Hydrochloride

>  <CAS> (530)
10212-25-6

>  <URL> (530)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (531)
531

>  <Formula> (531)
C15H8ClF6NO2

>  <MolWeight> (531)
383.6729392

>  <Cat> (531)
S2864

>  <Name> (531)
IMD0354

>  <Synonyms> (531)
N/A

>  <Target> (531)
IKK

>  <Form> (531)
Free Base

>  <CAS> (531)
978-62-1

>  <URL> (531)
http://www.selleckchem.com/products/imd-0354.html

$$$$
T0070907.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (532)
532

>  <Formula> (532)
C12H8ClN3O3

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N/A

>  <Target> (532)
PPAR

>  <Form> (532)
Free Base

>  <CAS> (532)
313516-66-4

>  <URL> (532)
http://www.selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/11271915322D

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533

>  <Formula> (533)
C33H37F2N7O4

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>  <Cat> (533)
S2859

>  <Name> (533)
Golvatinib (E7050) 

>  <Synonyms> (533)
E7050

>  <Target> (533)
c-Met, VEGFR

>  <Form> (533)
Free Base

>  <CAS> (533)
928037-13-2

>  <URL> (533)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/11271915322D

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534

>  <Formula> (534)
C16H14BrN3O3

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376.20466

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S2867

>  <Name> (534)
WHI-P154

>  <Synonyms> (534)
N/A

>  <Target> (534)
JAK, EGFR

>  <Form> (534)
Free Base

>  <CAS> (534)
211555-04-3

>  <URL> (534)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (535)
535

>  <Formula> (535)
C22H34O7

>  <MolWeight> (535)
410.50116

>  <Cat> (535)
S2449

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Forskolin

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Coleonol

>  <Target> (535)
cAMP

>  <Form> (535)
Free Base

>  <CAS> (535)
66575-29-9

>  <URL> (535)
http://www.selleckchem.com/products/forskolin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/11271915322D

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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (536)
536

>  <Formula> (536)
C9H10O3

>  <MolWeight> (536)
166.1739

>  <Cat> (536)
S2425

>  <Name> (536)
Apocynin (Acetovanillone)

>  <Synonyms> (536)
N/A

>  <Target> (536)
NADPH oxidase

>  <Form> (536)
Free Base

>  <CAS> (536)
498-02-2

>  <URL> (536)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (537)
537

>  <Formula> (537)
C23H28O6

>  <MolWeight> (537)
400.46482

>  <Cat> (537)
S3600

>  <Name> (537)
Schisandrin B

>  <Synonyms> (537)
N/A

>  <Target> (537)
Others

>  <Form> (537)
Free Base

>  <CAS> (537)
61281-37-6

>  <URL> (537)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/11271915322D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C38H44O8

>  <MolWeight> (538)
628.75116

>  <Cat> (538)
S2448

>  <Name> (538)
Gambogic Acid

>  <Synonyms> (538)
N/A

>  <Target> (538)
Bcl-2,Caspase

>  <Form> (538)
Free Base

>  <CAS> (538)
2752-65-0

>  <URL> (538)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
U-104.cdx
csChFnd80/11271915322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   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
   10.9119    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 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  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C13H12FN3O3S

>  <MolWeight> (539)
309.3160832

>  <Cat> (539)
S2866

>  <Name> (539)
U-104

>  <Synonyms> (539)
N/A

>  <Target> (539)
Carbonic Anhydrase

>  <Form> (539)
Free Base

>  <CAS> (539)
178606-66-1

>  <URL> (539)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/11271915322D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    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  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
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
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M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C21H26N4O8S

>  <MolWeight> (540)
494.51814

>  <Cat> (540)
S2874

>  <Name> (540)
Camostat Mesilate (FOY-305)

>  <Synonyms> (540)
N/A

>  <Target> (540)
HCV Protease

>  <Form> (540)
Mesilate

>  <CAS> (540)
59721-29-8

>  <URL> (540)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
GW4064.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C28H22Cl3NO4

>  <MolWeight> (541)
542.83758

>  <Cat> (541)
S2782

>  <Name> (541)
GW 4064

>  <Synonyms> (541)
N/A

>  <Target> (541)
FXR

>  <Form> (541)
Free Base

>  <CAS> (541)
278779-30-9

>  <URL> (541)
http://www.selleckchem.com/products/gw-4064.html

$$$$
Betulinic acid.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (542)
542

>  <Formula> (542)
C30H48O3

>  <MolWeight> (542)
456.70032

>  <Cat> (542)
S3603

>  <Name> (542)
Betulinic acid

>  <Target> (542)
N/A

>  <Form> (542)
Free Base

>  <CAS> (542)
472-15-1

>  <URL> (542)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (543)
543

>  <Formula> (543)
C20H24O6

>  <MolWeight> (543)
360.40096

>  <Cat> (543)
S3604

>  <Name> (543)
Triptolide

>  <Synonyms> (543)
N/A

>  <Target> (543)
NF-¦ÊB

>  <Form> (543)
Free Base

>  <CAS> (543)
38748-32-2

>  <URL> (543)
http://www.selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/11271915322D

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504433-23-2

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Free Base

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501437-28-1

>  <URL> (547)
http://www.selleckchem.com/products/bi-d1870.html

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ZM 323881 HCl

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VEGFR

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193000-39-4

>  <URL> (548)
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>  <Mol_ID> (558)
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>  <Formula> (558)
C22H21N3O4

>  <MolWeight> (558)
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>  <Cat> (558)
S2922

>  <Name> (558)
Icotinib

>  <Synonyms> (558)
BPI-2009H 

>  <Target> (558)
EGFR

>  <Form> (558)
Free Base

>  <CAS> (558)
610798-31-7

>  <URL> (558)
http://www.selleckchem.com/products/icotinib.html

$$$$
TDZD-8.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C10H10N2O2S

>  <MolWeight> (559)
222.2636

>  <Cat> (559)
S2926

>  <Name> (559)
TDZD-8

>  <Synonyms> (559)
N/A

>  <Target> (559)
GSK-3

>  <Form> (559)
Free Base

>  <CAS> (559)
327036-89-5 

>  <URL> (559)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Linezolid.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (560)
560

>  <Formula> (560)
C23H23N7O5

>  <MolWeight> (560)
477.47262

>  <Cat> (560)
S1497

>  <Name> (560)
Pralatrexate(Folotyn)

>  <Synonyms> (560)
Folotyn

>  <Target> (560)
DHFR

>  <Form> (560)
Free Base

>  <CAS> (560)
146464-95-1

>  <URL> (560)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Rebamipide.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (561)
561

>  <Formula> (561)
C19H15ClN2O4

>  <MolWeight> (561)
370.7864

>  <Cat> (561)
S2032

>  <Name> (561)
Rebamipide

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <Form> (561)
Free Base

>  <CAS> (561)
90098-04-7

>  <URL> (561)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/11271915322D

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  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
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 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C24H36O5

>  <MolWeight> (562)
404.53964

>  <Cat> (562)
S2061

>  <Name> (562)
Lovastatin (Mevacor)

>  <Synonyms> (562)
N/A

>  <Target> (562)
HMG-CoA Reductase

>  <Form> (562)
Free Base

>  <CAS> (562)
75330-75-5

>  <URL> (562)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Bexarotene.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C24H28O2

>  <MolWeight> (563)
348.47792

>  <Cat> (563)
S2098

>  <Name> (563)
Bexarotene

>  <Synonyms> (563)
N/A

>  <Target> (563)
Retinoid Receptor

>  <Form> (563)
Free Base

>  <CAS> (563)
153559-49-0

>  <URL> (563)
http://www.selleckchem.com/products/bexarotene.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/11271915322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    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
  3  5  2  0  0  0  0
  3  6  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 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 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  1  1  0  0  0  0
M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C18H14N4O5S

>  <MolWeight> (564)
398.39256

>  <Cat> (564)
S1576

>  <Name> (564)
Sulfasalazine (Azulfidine)

>  <Synonyms> (564)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (564)
COX,NF-¦ÊB

>  <Form> (564)
Free Base

>  <CAS> (564)
599-79-1

>  <URL> (564)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Apoptosis Activator II.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 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
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C15H9Cl2NO2

>  <MolWeight> (565)
306.14346

>  <Cat> (565)
S2927

>  <Name> (565)
Apoptosis Activator 2

>  <Synonyms> (565)
N/A

>  <Target> (565)
Caspase

>  <Form> (565)
Free Base

>  <CAS> (565)
79183-19-0

>  <URL> (565)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C18H13F3N4O2

>  <MolWeight> (566)
374.3166296

>  <Cat> (566)
S2899

>  <Name> (566)
GNF-2

>  <Synonyms> (566)
N/A

>  <Target> (566)
Bcr-Abl

>  <Form> (566)
Free Base

>  <CAS> (566)
778270-11-4

>  <URL> (566)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/11271915322D

 21 22  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
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    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C16H19BrN2OS

>  <MolWeight> (567)
367.30386

>  <Cat> (567)
S2929

>  <Name> (567)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (567)
N/A

>  <Target> (567)
p53

>  <Form> (567)
HBr

>  <CAS> (567)
63208-82-2

>  <URL> (567)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
OSI-906.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (568)
568

>  <Formula> (568)
C26H23N5O

>  <MolWeight> (568)
421.49372

>  <Cat> (568)
S1091

>  <Name> (568)
OSI-906 (Linsitinib)

>  <Synonyms> (568)
N/A

>  <Target> (568)
IGF-1R

>  <Form> (568)
Free Base

>  <CAS> (568)
867160-71-2

>  <URL> (568)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (569)
569

>  <Formula> (569)
C9H14N4O5

>  <MolWeight> (569)
258.23126

>  <Cat> (569)
S1802

>  <Name> (569)
AICAR (Acadesine)

>  <Synonyms> (569)
AICAR, AICA-riboside

>  <Target> (569)
AMPK

>  <Form> (569)
Free Base

>  <CAS> (569)
2627-69-2

>  <URL> (569)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (570)
570

>  <Formula> (570)
C32H30FN3O10

>  <MolWeight> (570)
635.5931032

>  <Cat> (570)
S4001

>  <Name> (570)
Cabozantinib malate

>  <Synonyms> (570)
N/A

>  <Target> (570)
VEGFR

>  <Form> (570)
Malate

>  <CAS> (570)
1140909-48-3

>  <URL> (570)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/11271915322D

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Free Base

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1403764-72-6

>  <URL> (572)
http://www.selleckchem.com/products/pfl-1.html

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>  <Formula> (573)
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>  <MolWeight> (573)
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>  <Cat> (573)
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>  <Synonyms> (573)
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>  <Target> (573)
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>  <Form> (573)
Free Base

>  <CAS> (573)
128-57-4

>  <URL> (573)
http://www.selleckchem.com/products/sennoside-b.html

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SC-514.cdx
csChFnd80/11271915322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    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
  1  5  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
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C9H8N2OS2

>  <MolWeight> (575)
224.30262

>  <Cat> (575)
S4907

>  <Name> (575)
SC-514 

>  <Synonyms> (575)
N/A

>  <Target> (575)
I¦ÊB/IKK

>  <Form> (575)
Free Base

>  <CAS> (575)
354812-17-2

>  <URL> (575)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/11271915322D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C22H20N2O5

>  <MolWeight> (576)
392.4046

>  <Cat> (576)
S4908

>  <Name> (576)
SN-38

>  <Synonyms> (576)
N/A

>  <Target> (576)
Topoisomerase

>  <Form> (576)
Free Base

>  <CAS> (576)
86639-52-3

>  <URL> (576)
http://www.selleckchem.com/products/sn-38.html

$$$$
Nabumetone.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    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
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   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
  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  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C15H16O2

>  <MolWeight> (577)
228.28634

>  <Cat> (577)
S4051

>  <Name> (577)
Nabumetone

>  <Synonyms> (577)
Arthaxan, Relafen

>  <Target> (577)
COX

>  <Form> (577)
Free Base

>  <CAS> (577)
42924-53-8

>  <URL> (577)
http://www.selleckchem.com/products/nabumetone.html

$$$$
Vitamin D3.cdx
csChFnd80/11271915322D

 29 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  2  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
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9872    9.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    5.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  6  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  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C27H44O

>  <MolWeight> (578)
384.63766

>  <Cat> (578)
S4063

>  <Name> (578)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (578)
N/A

>  <Target> (578)
Vitamin

>  <Form> (578)
Free Base

>  <CAS> (578)
67-97-0

>  <URL> (578)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
olsalazine sodium.cdx
csChFnd80/11271915322D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C14H8N2Na2O6

>  <MolWeight> (579)
346.20266

>  <Cat> (579)
S4041

>  <Name> (579)
Olsalazine Sodium

>  <Synonyms> (579)
N/A

>  <Target> (579)
Antifection

>  <Form> (579)
Disodium Salt

>  <CAS> (579)
6054-98-4

>  <URL> (579)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Estradiol benzoate.cdx
csChFnd80/11271915322D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C25H28O3

>  <MolWeight> (580)
376.48802

>  <Cat> (580)
S4110

>  <Name> (580)
Estradiol Benzoate

>  <Synonyms> (580)
N/A

>  <Target> (580)
Estrogen/progestogen Receptor

>  <Form> (580)
Free Base

>  <CAS> (580)
50-50-0

>  <URL> (580)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Estradiol cypionate.cdx
csChFnd80/11271915322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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> (581)
581

>  <Formula> (581)
C26H36O3

>  <MolWeight> (581)
396.56224

>  <Cat> (581)
S4046

>  <Name> (581)
Estradiol Cypionate

>  <Synonyms> (581)
N/A

>  <Target> (581)
Estrogen/progestogen Receptor

>  <Form> (581)
Free Base

>  <CAS> (581)
313-06-4

>  <URL> (581)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/11271915322D

 24 26  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    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
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    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
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C17H17ClO6

>  <MolWeight> (582)
352.76628

>  <Cat> (582)
S4071

>  <Name> (582)
Griseofulvin

>  <Synonyms> (582)
N/A

>  <Target> (582)
Microtubule Associated

>  <Form> (582)
Free Base

>  <CAS> (582)
126-07-8

>  <URL> (582)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Pirarubicin.cdx
csChFnd80/11271915322D

 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
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    3.6331    2.7976    0.0000 N   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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    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
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    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
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 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> (583)
583

>  <Formula> (583)
C32H37NO12

>  <MolWeight> (583)
627.63568

>  <Cat> (583)
S1393

>  <Name> (583)
Pirarubicin

>  <Synonyms> (583)
N/A

>  <Target> (583)
Topoisomerase

>  <Form> (583)
Free Base

>  <CAS> (583)
72496-41-4

>  <URL> (583)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/11271915322D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (584)
584

>  <Formula> (584)
C5H11Cl2N3

>  <MolWeight> (584)
184.06694

>  <Cat> (584)
S4118

>  <Name> (584)
Histamine 2HCl

>  <Synonyms> (584)
N/A

>  <Target> (584)
Histamine Receptor

>  <Form> (584)
Dihydrochloride

>  <CAS> (584)
56-92-8

>  <URL> (584)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/11271915322D

 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> (585)
585

>  <Formula> (585)
C10H11NaO2

>  <MolWeight> (585)
186.18291

>  <Cat> (585)
S4125

>  <Name> (585)
Sodium Phenylbutyrate

>  <Synonyms> (585)
N/A

>  <Target> (585)
HDAC

>  <Form> (585)
Sodium Salt

>  <CAS> (585)
1716-12-7

>  <URL> (585)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Coumarin.cdx
csChFnd80/11271915322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C9H6O2

>  <MolWeight> (586)
146.14274

>  <Cat> (586)
S4170

>  <Name> (586)
Coumarin

>  <Synonyms> (586)
N/A

>  <Target> (586)
PARP

>  <Form> (586)
Free Base

>  <CAS> (586)
91-64-5

>  <URL> (586)
http://www.selleckchem.com/products/coumarin.html

$$$$
nifuroxazide.cdx
csChFnd80/11271915322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C12H9N3O5

>  <MolWeight> (587)
275.21696

>  <Cat> (587)
S4182

>  <Name> (587)
Nifuroxazide

>  <Synonyms> (587)
N/A

>  <Target> (587)
STAT

>  <Form> (587)
Free Base

>  <CAS> (587)
965-52-6

>  <URL> (587)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Uracil.cdx
csChFnd80/11271915322D

  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> (588)
588

>  <Formula> (588)
C4H4N2O2

>  <MolWeight> (588)
112.08676

>  <Cat> (588)
S4177

>  <Name> (588)
Uracil

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Free Base

>  <CAS> (588)
66-22-8

>  <URL> (588)
http://www.selleckchem.com/products/uracil.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/11271915322D

 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> (589)
589

>  <Formula> (589)
C16H19N3O4S

>  <MolWeight> (589)
349.40476

>  <Cat> (589)
S2693

>  <Name> (589)
Resminostat (RAS2410)

>  <Synonyms> (589)
4SC-201, BYK408740

>  <Target> (589)
HDAC

>  <Form> (589)
Free Base

>  <CAS> (589)
864814-88-0

>  <URL> (589)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/11271915322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C4H4N6O

>  <MolWeight> (590)
152.11416

>  <Cat> (590)
S4194

>  <Name> (590)
Azaguanine-8

>  <Synonyms> (590)
N/A

>  <Target> (590)
Others

>  <Form> (590)
Free Base

>  <CAS> (590)
134-58-7

>  <URL> (590)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/11271915322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (591)
591

>  <Formula> (591)
C12H8O4

>  <MolWeight> (591)
216.18952

>  <Cat> (591)
S4239

>  <Name> (591)
Bergapten

>  <Synonyms> (591)
N/A

>  <Target> (591)
DNA/RNA Synthesis

>  <Form> (591)
Free Base

>  <CAS> (591)
484-20-8

>  <URL> (591)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C37H38N2O6

>  <MolWeight> (592)
606.70742

>  <Cat> (592)
S4238

>  <Name> (592)
Cepharanthine

>  <Synonyms> (592)
N/A

>  <Target> (592)
TNF-alpha

>  <Form> (592)
Free Base

>  <CAS> (592)
481-49-2

>  <URL> (592)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
b-AP15.cdx
csChFnd80/11271915322D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C22H17N3O6

>  <MolWeight> (593)
419.38688

>  <Cat> (593)
S4920

>  <Name> (593)
b-AP15

>  <Synonyms> (593)
N/A

>  <Target> (593)
DUB

>  <Form> (593)
Free Base

>  <CAS> (593)
1009817-63-3

>  <URL> (593)
http://www.selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/11271915322D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C9H7NO4

>  <MolWeight> (594)
193.15618

>  <Cat> (594)
S4921

>  <Name> (594)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (594)
N/A

>  <Target> (594)
Tyrosinase,p97,Syk,Src

>  <Form> (594)
Free Base

>  <CAS> (594)
1485-00-3

>  <URL> (594)
http://www.selleckchem.com/products/mdbn.html

$$$$
Cysteamine HCl.cdx
csChFnd80/11271915322D

  5  3  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (595)
595

>  <Formula> (595)
C2H8ClNS

>  <MolWeight> (595)
113.60962

>  <Cat> (595)
S4206

>  <Name> (595)
Cysteamine HCl

>  <Synonyms> (595)
N/A

>  <Target> (595)
Others

>  <Form> (595)
Hydrochloride

>  <CAS> (595)
156-57-0

>  <URL> (595)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
mevastatin.cdx
csChFnd80/11271915322D

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 26 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C23H34O5

>  <MolWeight> (596)
390.51306

>  <Cat> (596)
S4223

>  <Name> (596)
Mevastatin

>  <Synonyms> (596)
N/A

>  <Target> (596)
HMG-CoA Reductase

>  <Form> (596)
Free Base

>  <CAS> (596)
73573-88-3

>  <URL> (596)
http://www.selleckchem.com/products/mevastatin.html

$$$$
S4246.cdx
csChFnd80/11271915322D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (597)
597

>  <Formula> (597)
C9H12ClNR

>  <MolWeight> (597)
169.65128

>  <Cat> (597)
S4246

>  <Name> (597)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (597)
N/A

>  <Target> (597)
MAO

>  <Form> (597)
Hydrochloride

>  <CAS> (597)
4548-34-9

>  <URL> (597)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/11271915322D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 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
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 18 12  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 25 20  1  0  0  0  0
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 30 31  1  0  0  0  0
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 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (598)
599

>  <Formula> (598)
C32H38N2O5

>  <MolWeight> (598)
530.65452

>  <Cat> (598)
S2167

>  <Name> (598)
Bazedoxifene Acetate

>  <Synonyms> (598)
N/A

>  <Target> (598)
Estrogen/progestogen Receptor

>  <Form> (598)
Acetate

>  <CAS> (598)
198481-33-3

>  <URL> (598)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
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 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (599)
600

>  <Formula> (599)
C15H10O5

>  <MolWeight> (599)
270.2369

>  <Cat> (599)
S2259

>  <Name> (599)
Aloe-emodin

>  <Synonyms> (599)
N/A

>  <Target> (599)
Antifection

>  <Form> (599)
Free Base

>  <CAS> (599)
481-72-1

>  <URL> (599)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
untitled.cdx
csChFnd80/11271915322D

 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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  8 10  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (600)
601

>  <Formula> (600)
C13H16N6O4

>  <MolWeight> (600)
320.30394

>  <Cat> (600)
S1117

>  <Name> (600)
Triciribine

>  <Synonyms> (600)
N/A

>  <Target> (600)
Akt

>  <Form> (600)
Free Base

>  <CAS> (600)
35943-35-2

>  <URL> (600)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/11271915322D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
602

>  <Formula> (601)
C23H32Cl3N3O

>  <MolWeight> (601)
472.87868

>  <Cat> (601)
S4255

>  <Name> (601)
Quinacrine 2HCl

>  <Synonyms> (601)
N/A

>  <Target> (601)
Phospholipase (e.g. PLA)

>  <Form> (601)
Dihydrochloride

>  <CAS> (601)
25329

>  <URL> (601)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/11271915322D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (602)
603

>  <Formula> (602)
C8H7NO2S

>  <MolWeight> (602)
181.21168

>  <Cat> (602)
S2930

>  <Name> (602)
Pifithrin-¦Ì

>  <Synonyms> (602)
NSC 303580, PFT¦Ì

>  <Target> (602)
p53

>  <Form> (602)
Free Base

>  <CAS> (602)
64984-31-2

>  <URL> (602)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/11271915322D

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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (603)
604

>  <Formula> (603)
C15H13FO2

>  <MolWeight> (603)
244.2609232

>  <Cat> (603)
S1679

>  <Name> (603)
Flurbiprofen

>  <Synonyms> (603)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (603)
COX

>  <Form> (603)
Free Base

>  <CAS> (603)
51543-39-6

>  <URL> (603)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Idoxuridine.cdx
csChFnd80/11271915322D

 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
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    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 14 10  1  0  0  0  0
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 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (604)
605

>  <Formula> (604)
C9H11IN2O5

>  <MolWeight> (604)
354.09851

>  <Cat> (604)
S1883

>  <Name> (604)
Idoxuridin

>  <Synonyms> (604)
N/A

>  <Target> (604)
Antifection

>  <Form> (604)
Free Base

>  <CAS> (604)
54-42-2

>  <URL> (604)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Mitotane.cdx
csChFnd80/11271915322D

 18 19  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
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (605)
606

>  <Formula> (605)
C14H10Cl4

>  <MolWeight> (605)
320.0412

>  <Cat> (605)
S1732

>  <Name> (605)
Mitotane

>  <Synonyms> (605)
Lysodren, Mitotan

>  <Target> (605)
Others

>  <Form> (605)
Free Base

>  <CAS> (605)
53-19-0

>  <URL> (605)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 O   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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
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  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
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 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (606)
607

>  <Formula> (606)
C15H12O7

>  <MolWeight> (606)
304.25158

>  <Cat> (606)
S2366

>  <Name> (606)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (606)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (606)
VEGFR

>  <Form> (606)
Free Base

>  <CAS> (606)
480-18-2

>  <URL> (606)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Efaproxiral sodium.cdx
csChFnd80/11271915322D

 26 26  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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
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 13 14  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (607)
608

>  <Formula> (607)
C20H22NNaO4

>  <MolWeight> (607)
363.38275

>  <Cat> (607)
S4263

>  <Name> (607)
Efaproxiral sodium

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
Sodium salt

>  <CAS> (607)
170787-99-2

>  <URL> (607)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Tamibarotene.cdx
csChFnd80/11271915322D

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  2  6  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 20  2  0  0  0  0
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M  END
>  <Mol_ID> (608)
609

>  <Formula> (608)
C22H25NO3

>  <MolWeight> (608)
351.4388

>  <Cat> (608)
S4260

>  <Name> (608)
Tamibarotene

>  <Synonyms> (608)
N/A

>  <Target> (608)
Retinoid Receptor

>  <Form> (608)
Free Base

>  <CAS> (608)
94497-51-5

>  <URL> (608)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/11271915322D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (609)
610

>  <Formula> (609)
C24H28O2

>  <MolWeight> (609)
348.47792

>  <Cat> (609)
S4627

>  <Name> (609)
TTNPB

>  <Synonyms> (609)
Ro 13-7410

>  <Target> (609)
Retinoid Receptor

>  <Form> (609)
Free Base

>  <CAS> (609)
71441-28-6

>  <URL> (609)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (610)
611

>  <Formula> (610)
C36H35ClF3N7O6

>  <MolWeight> (610)
754.1546096

>  <Cat> (610)
S2173

>  <Name> (610)
LX1606 hippurate

>  <Synonyms> (610)
Telotristat Etiprate

>  <Target> (610)
Hydroxylase

>  <Form> (610)
Hippuric acid

>  <CAS> (610)
11137608-69-5

>  <URL> (610)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (611)
612

>  <Formula> (611)
C53H66N4O20

>  <MolWeight> (611)
1079.10594

>  <Cat> (611)
S4269

>  <Name> (611)
Vinorelbine Tartrate

>  <Synonyms> (611)
N/A

>  <Target> (611)
Microtubule Associated

>  <Form> (611)
Tartrate

>  <CAS> (611)
125317-39-7

>  <URL> (611)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (612)
613

>  <Formula> (612)
C25H35ClN4O2S

>  <MolWeight> (612)
491.089

>  <Cat> (612)
S4900

>  <Name> (612)
Tenovin-6

>  <Synonyms> (612)
N/A

>  <Target> (612)
p53,Sirtuin

>  <Form> (612)
Free Base

>  <CAS> (612)
1011557-82-6

>  <URL> (612)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (613)
614

>  <Formula> (613)
C46H58N4O14S

>  <MolWeight> (613)
923.03612

>  <Cat> (613)
S1241

>  <Name> (613)
Vincristine Sulfate

>  <Synonyms> (613)
Leurocristine

>  <Target> (613)
Microtubule Associ

>  <Form> (613)
Free Base

>  <CAS> (613)
2068-78-2

>  <URL> (613)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (614)
615

>  <Formula> (614)
C16H18N4O3S

>  <MolWeight> (614)
346.40412

>  <Cat> (614)
S4212

>  <Name> (614)
Tenatoprazole

>  <Synonyms> (614)
N/A

>  <Target> (614)
Proton Pump

>  <Form> (614)
Free Base

>  <CAS> (614)
113712-98-4

>  <URL> (614)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/11271915322D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 30 15  1  0  0  0  0
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M  END
>  <Mol_ID> (615)
616

>  <Formula> (615)
C19H20F3IN2O5S

>  <MolWeight> (615)
572.3371796

>  <Cat> (615)
S1089

>  <Name> (615)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (615)
BAY 869766

>  <Target> (615)
MEK

>  <Form> (615)
Free Base

>  <CAS> (615)
923032-37-5

>  <URL> (615)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Chloroambucil.cdx
csChFnd80/11271915322D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (616)
617

>  <Formula> (616)
C14H19Cl2NO2

>  <MolWeight> (616)
304.21216

>  <Cat> (616)
S4288

>  <Name> (616)
Chloroambucil

>  <Synonyms> (616)
Chlorambucil

>  <Target> (616)
DNA/RNA Synthesis

>  <Form> (616)
Free Base

>  <CAS> (616)
305-03-3

>  <URL> (616)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/11271915322D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (617)
618

>  <Formula> (617)
C24H25ClFN5O3

>  <MolWeight> (617)
485.9384032

>  <Cat> (617)
S1011

>  <Name> (617)
Afatinib (BIBW2992)

>  <Synonyms> (617)
N/A

>  <Target> (617)
EGFR

>  <Form> (617)
Free Base

>  <CAS> (617)
439081-18-2

>  <URL> (617)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Temsirolimus.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (618)
619

>  <Formula> (618)
C56H87NO16

>  <MolWeight> (618)
1030.28708

>  <Cat> (618)
S1044

>  <Name> (618)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (618)
N/A

>  <Target> (618)
mTOR

>  <Form> (618)
Free Base

>  <CAS> (618)
162635-04-3

>  <URL> (618)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (619)
620

>  <Formula> (619)
C25H31N7O6

>  <MolWeight> (619)
525.55694

>  <Cat> (619)
S2018

>  <Name> (619)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (619)
N/A

>  <Target> (619)
FLT3

>  <Form> (619)
Free Base

>  <CAS> (619)
1291074-87-7

>  <URL> (619)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
PF-2341066.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (620)
621

>  <Formula> (620)
C21H22Cl2FN5O

>  <MolWeight> (620)
450.3366832

>  <Cat> (620)
S1068

>  <Name> (620)
Crizotinib (PF-02341066)

>  <Synonyms> (620)
N/A 

>  <Target> (620)
c-Met, ALK

>  <Form> (620)
Free Base

>  <CAS> (620)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (620)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (621)
622

>  <Formula> (621)
C29H36N6O6

>  <MolWeight> (621)
564.63274

>  <Cat> (621)
S2229

>  <Name> (621)
Eltrombopag olamine

>  <Synonyms> (621)
SB-497115-GR, SB497115

>  <Target> (621)
Thrombin

>  <Form> (621)
diolamine

>  <CAS> (621)
496775-62-3

>  <URL> (621)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (622)
623

>  <Formula> (622)
C25H22N4O4

>  <MolWeight> (622)
442.46658

>  <Cat> (622)
S4502

>  <Name> (622)
Eltrombopag

>  <Synonyms> (622)
N/A

>  <Target> (622)
Thrombin

>  <Form> (622)
Free Base

>  <CAS> (622)
496775-61-2

>  <URL> (622)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (623)
624

>  <Formula> (623)
C32H34O10

>  <MolWeight> (623)
578.60636

>  <Cat> (623)
S2303

>  <Name> (623)
gossypol-Acetic acid

>  <Synonyms> (623)
Pogosin, AT101

>  <Target> (623)
Dehydrogenase

>  <Form> (623)
Acetate

>  <CAS> (623)
12542-36-8

>  <URL> (623)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (624)
625

>  <Formula> (624)
C21H28Cl2N6O2

>  <MolWeight> (624)
467.39202

>  <Cat> (624)
S1096

>  <Name> (624)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (624)
N/A

>  <Target> (624)
HDAC

>  <Form> (624)
Dihydrochloride

>  <CAS> (624)
875320-31-3

>  <URL> (624)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/11271915322D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (625)
626

>  <Formula> (625)
C27H27FN8O3

>  <MolWeight> (625)
530.5534832

>  <Cat> (625)
S1056

>  <Name> (625)
AC480 (BMS-599626)

>  <Synonyms> (625)
N/A

>  <Target> (625)
HER2

>  <Form> (625)
Free Base

>  <CAS> (625)
714971-09-2

>  <URL> (625)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (626)
627

>  <Formula> (626)
C5H6N4OS

>  <MolWeight> (626)
170.19234

>  <Cat> (626)
S4504

>  <Name> (626)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (626)
N/A

>  <Target> (626)
DNA/RNA Synthesis

>  <Form> (626)
Monohydrate

>  <CAS> (626)
6112-76-1

>  <URL> (626)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (627)
628

>  <Formula> (627)
C21H20ClNO5

>  <MolWeight> (627)
401.8402

>  <Cat> (627)
S1230

>  <Name> (627)
Flavopiridol (Alvocidib)

>  <Synonyms> (627)
NSC 649890 HCl,HMR-1275

>  <Target> (627)
CDK

>  <Form> (627)
Free Base

>  <CAS> (627)
146426-40-6

>  <URL> (627)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/11271915322D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 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  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (628)
629

>  <Formula> (628)
C32H37NO8

>  <MolWeight> (628)
563.63808

>  <Cat> (628)
S1238

>  <Name> (628)
Tamoxifen

>  <Synonyms> (628)
10540-29-1

>  <Target> (628)
Estrogen/progestogen Receptor

>  <Form> (628)
Free Base

>  <CAS> (628)
ICI 46474

>  <URL> (628)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/11271915322D

 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
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   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 49 31  1  6  0  0  0
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 53 56  1  6  0  0  0
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 47 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
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 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (629)
630

>  <Formula> (629)
C46H60N4O13S

>  <MolWeight> (629)
909.0526

>  <Cat> (629)
S4505

>  <Name> (629)
Vinblastine sulfate

>  <Synonyms> (629)
NSC49842

>  <Target> (629)
Microtubule Associated

>  <Form> (629)
Free Base

>  <CAS> (629)
143-67-9

>  <URL> (629)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/11271915322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    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  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  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  2  0  0  0  0
M  END
>  <Mol_ID> (630)
631

>  <Formula> (630)
C4H6N4O3S2

>  <MolWeight> (630)
222.24544

>  <Cat> (630)
S4506

>  <Name> (630)
Acetazolamide

>  <Synonyms> (630)
Diamox

>  <Target> (630)
Carbonic Anhydrase

>  <Form> (630)
Free Base

>  <CAS> (630)
59-66-5

>  <URL> (630)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/11271915322D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (631)
632

>  <Formula> (631)
C23H36N4O10S2

>  <MolWeight> (631)
592.68274

>  <Cat> (631)
S4007

>  <Name> (631)
Pentamidine isethionate

>  <Synonyms> (631)
N/A

>  <Target> (631)
Others

>  <Form> (631)
Free Base

>  <CAS> (631)
140-64-7

>  <URL> (631)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Bithionol.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (632)
633

>  <Formula> (632)
C12H6Cl4O2S

>  <MolWeight> (632)
356.05184

>  <Cat> (632)
S4552

>  <Name> (632)
Bithionol

>  <Synonyms> (632)
Actamer

>  <Target> (632)
cAMP

>  <Form> (632)
Free Base

>  <CAS> (632)
97-18-7

>  <URL> (632)
http://www.selleckchem.com/products/bithionol.html

$$$$
Danthron.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (633)
634

>  <Formula> (633)
C14H8O4

>  <MolWeight> (633)
240.21092

>  <Cat> (633)
S4561

>  <Name> (633)
Danthron

>  <Synonyms> (633)
chrysazin, Antrapurol

>  <Target> (633)
Others

>  <Form> (633)
Free Base

>  <CAS> (633)
117-10-2

>  <URL> (633)
http://www.selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/11271915322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    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
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (634)
635

>  <Formula> (634)
C16H14F2N3NaO4S

>  <MolWeight> (634)
405.3516364

>  <Cat> (634)
S4538

>  <Name> (634)
Pantoprazole sodium

>  <Synonyms> (634)
SKF96022 sodium, BY-1023 sodium

>  <Target> (634)
Proton Pump

>  <Form> (634)
Free Base

>  <CAS> (634)
138786-67-1

>  <URL> (634)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Methylene Blue.cdx
csChFnd80/11271915322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (635)
636

>  <Formula> (635)
C16H18ClN3S

>  <MolWeight> (635)
319.85222

>  <Cat> (635)
S4535

>  <Name> (635)
Methylene Blue

>  <Synonyms> (635)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (635)
Others

>  <Form> (635)
Free Base

>  <CAS> (635)
61-73-4

>  <URL> (635)
http://www.selleckchem.com/products/methylene-blue.html

$$$$

csChFnd80/11271915322D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (636)
637

>  <Formula> (636)
C22H28Cl2F3N3OS

>  <MolWeight> (636)
510.4434296

>  <Cat> (636)
S4569

>  <Name> (636)
Fluphenazine (dihydrochloride)

>  <Synonyms> (636)
Prolixin

>  <Target> (636)
Dopamine Receptor

>  <Form> (636)
dihydrochloride

>  <CAS> (636)
146-56-5

>  <URL> (636)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
Urethane.cdx
csChFnd80/11271915322D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   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
    3.6373    0.7000    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
    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
  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
M  END
>  <Mol_ID> (637)
638

>  <Formula> (637)
C3H7NO2

>  <MolWeight> (637)
89.09318

>  <Cat> (637)
S4544

>  <Name> (637)
Urethane

>  <Synonyms> (637)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (637)
Others

>  <Form> (637)
Free Base

>  <CAS> (637)
51-79-6

>  <URL> (637)
http://www.selleckchem.com/products/urethane.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/11271915322D

 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> (638)
639

>  <Formula> (638)
C9H6N2O3

>  <MolWeight> (638)
190.15554

>  <Cat> (638)
S4591

>  <Name> (638)
Nitroxoline

>  <Synonyms> (638)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (638)
Topoisomerase

>  <Form> (638)
Free Base

>  <CAS> (638)
4008-48-4

>  <URL> (638)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   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
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  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
  8 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
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 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> (639)
640

>  <Formula> (639)
C13H12N2O3S

>  <MolWeight> (639)
276.31098

>  <Cat> (639)
S4576

>  <Name> (639)
Sulfabenzamide

>  <Synonyms> (639)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (639)
Antifection

>  <Form> (639)
Free Base

>  <CAS> (639)
127-71-9

>  <URL> (639)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (640)
641

>  <Formula> (640)
C16H13N3O3

>  <MolWeight> (640)
295.29272

>  <Cat> (640)
S4610

>  <Name> (640)
Mebendazole

>  <Synonyms> (640)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (640)
Antifection

>  <Form> (640)
Free Base

>  <CAS> (640)
31431-39-7

>  <URL> (640)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/11271915322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (641)
642

>  <Formula> (641)
C7H6O5

>  <MolWeight> (641)
170.11954

>  <Cat> (641)
S4603

>  <Name> (641)
Gallic acid

>  <Synonyms> (641)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (641)
ROS

>  <Form> (641)
Free Base

>  <CAS> (641)
149-91-7

>  <URL> (641)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (642)
643

>  <Formula> (642)
C13H8F2O3

>  <MolWeight> (642)
250.1976264

>  <Cat> (642)
S4609

>  <Name> (642)
Diflunisal

>  <Synonyms> (642)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (642)
COX

>  <Form> (642)
Free Base

>  <CAS> (642)
22494-42-4

>  <URL> (642)
http://www.selleckchem.com/products/diflunisal.html

$$$$

csChFnd80/11271915322D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  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
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (643)
644

>  <Formula> (643)
C20H29N2NaO11S

>  <MolWeight> (643)
528.50583

>  <Cat> (643)
S4666

>  <Name> (643)
Sivelestat sodium tetrahydrate

>  <Synonyms> (643)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (643)
Serine Protease

>  <Form> (643)
Sodium salt tetrahydrate

>  <CAS> (643)
201677-61-4

>  <URL> (643)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    6.0622    7.0000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 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
    7.2746    0.7000    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
    9.6995    7.7000    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
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (644)
645

>  <Formula> (644)
C18H15ClN2O2S

>  <MolWeight> (644)
358.8419

>  <Cat> (644)
S4651

>  <Name> (644)
Etoricoxib

>  <Synonyms> (644)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (644)
COX

>  <Form> (644)
Free  Base

>  <CAS> (644)
202409-33-4

>  <URL> (644)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (645)
646

>  <Formula> (645)
C15H18O3

>  <MolWeight> (645)
246.30162

>  <Cat> (645)
S4682

>  <Name> (645)
Loxoprofen

>  <Synonyms> (645)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (645)
COX

>  <Form> (645)
Free Base

>  <CAS> (645)
68767-14-6

>  <URL> (645)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (646)
647

>  <Formula> (646)
C18H20N3NaO3S

>  <MolWeight> (646)
381.42447

>  <Cat> (646)
S4665

>  <Name> (646)
Rebeprazole sodium

>  <Synonyms> (646)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (646)
Proton Pump

>  <Form> (646)
sodium salt

>  <CAS> (646)
117976-90-6

>  <URL> (646)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/11271915322D

 13 14  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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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    0.0000    0.0000 O   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (647)
648

>  <Formula> (647)
C9H5ClINO

>  <MolWeight> (647)
305.49957

>  <Cat> (647)
S4601

>  <Name> (647)
Clioquinol

>  <Synonyms> (647)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (647)
Antifection

>  <Form> (647)
Free Base

>  <CAS> (647)
130-26-7

>  <URL> (647)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
Atazanavir.cdx
csChFnd80/11271915322D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  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    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  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
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    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
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M  END
>  <Mol_ID> (648)
649

>  <Formula> (648)
C38H52N6O7

>  <MolWeight> (648)
704.85548

>  <Cat> (648)
S4662

>  <Name> (648)
Atazanavir

>  <Synonyms> (648)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (648)
HIV Protease

>  <Form> (648)
Free Base

>  <CAS> (648)
198904-31-3

>  <URL> (648)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (649)
650

>  <Formula> (649)
C32H43N5O4

>  <MolWeight> (649)
561.71492

>  <Cat> (649)
S2754

>  <Name> (649)
AT-406

>  <Synonyms> (649)
N/A

>  <Target> (649)
IAP

>  <Form> (649)
Free Base

>  <CAS> (649)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (649)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (650)
651

>  <Formula> (650)
C55H86O24

>  <MolWeight> (650)
1131.25694

>  <Cat> (650)
S4690

>  <Name> (650)
Escin

>  <Synonyms> (650)
Aescin

>  <Target> (650)
Immunology & Inflammation related

>  <Form> (650)
Free Base

>  <CAS> (650)
6805-41-0

>  <URL> (650)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/11271915322D

 21 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (651)
652

>  <Formula> (651)
C9H16Br2N5O4P

>  <MolWeight> (651)
449.036201

>  <Cat> (651)
S2757

>  <Name> (651)
TH-302

>  <Synonyms> (651)
N/A

>  <Target> (651)
P450

>  <Form> (651)
free base

>  <CAS> (651)
918633-87-1

>  <URL> (651)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (652)
653

>  <Formula> (652)
C9H6O4

>  <MolWeight> (652)
178.14154

>  <Cat> (652)
S4711

>  <Name> (652)
Esculetin

>  <Synonyms> (652)
Cichorigenin|Aesculetin

>  <Target> (652)
Others

>  <Form> (652)
Free Base

>  <CAS> (652)
305-01-1

>  <URL> (652)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/11271915322D

 19 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (653)
654

>  <Formula> (653)
C17H14N2

>  <MolWeight> (653)
246.30646

>  <Cat> (653)
S4728

>  <Name> (653)
3,3'-Diindolylmethane

>  <Synonyms> (653)
DIM

>  <Target> (653)
Others

>  <Form> (653)
Free Base

>  <CAS> (653)
24962

>  <URL> (653)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/11271915322D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (654)
655

>  <Formula> (654)
C8H5NO2

>  <MolWeight> (654)
147.1308

>  <Cat> (654)
S4717

>  <Name> (654)
Isatin

>  <Synonyms> (654)
2,3-Indolinedione

>  <Target> (654)
MAO

>  <Form> (654)
Free Base

>  <CAS> (654)
91-56-5

>  <URL> (654)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/11271915322D

  9  9  0  0  0  0  0  0  0  0999 V2000
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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
M  END
>  <Mol_ID> (655)
656

>  <Formula> (655)
C7H7NO

>  <MolWeight> (655)
121.13658

>  <Cat> (655)
S4715

>  <Name> (655)
Benzamide

>  <Synonyms> (655)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (655)
Others

>  <Form> (655)
Free Base

>  <CAS> (655)
55-21-0

>  <URL> (655)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (656)
657

>  <Formula> (656)
C10H20O

>  <MolWeight> (656)
156.2652

>  <Cat> (656)
S4714

>  <Name> (656)
(-)-Menthol

>  <Synonyms> (656)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <CAS> (656)
2216-51-5

>  <URL> (656)
http://www.selleckchem.com/products/-menthol.html

$$$$
Pantoprazole.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    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
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (657)
658

>  <Formula> (657)
C16H15F2N3O4S

>  <MolWeight> (657)
383.3698064

>  <Cat> (657)
S2105

>  <Name> (657)
Pantoprazole (Protonix)

>  <Synonyms> (657)
N/A

>  <Target> (657)
Proton Pump

>  <Form> (657)
Free Base

>  <CAS> (657)
102625-70-7

>  <URL> (657)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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  3  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (658)
659

>  <Formula> (658)
C6H12O5

>  <MolWeight> (658)
164.15648

>  <Cat> (658)
S4701

>  <Name> (658)
2-Deoxy-D-glucose

>  <Synonyms> (658)
2-deoxyglucose, NSC 15193

>  <Target> (658)
Others

>  <Form> (658)
Free Base

>  <CAS> (658)
154-17-6

>  <URL> (658)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/11271915322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    3.6373    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
    4.0353    0.1664    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
  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  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (659)
660

>  <Formula> (659)
C12H16ClN

>  <MolWeight> (659)
209.71514

>  <Cat> (659)
S4732

>  <Name> (659)
MPTP hydrochloride

>  <Synonyms> (659)
N/A

>  <Target> (659)
Dopamine Receptor

>  <Form> (659)
hydrochloride

>  <CAS> (659)
23007-85-4

>  <URL> (659)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/11271915322D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (660)
661

>  <Formula> (660)
C19H20N4O

>  <MolWeight> (660)
320.3883

>  <Cat> (660)
S2741

>  <Name> (660)
MK-4827(Niraparib)

>  <Synonyms> (660)
N/A

>  <Target> (660)
PARP

>  <Form> (660)
Free Base

>  <CAS> (660)
1038915-60-4

>  <URL> (660)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4736 Trapidil.cdx
csChFnd80/11271915322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   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
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  2  3  2  0  0  0  0
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  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (661)
662

>  <Formula> (661)
C10H15N5

>  <MolWeight> (661)
205.2596

>  <Cat> (661)
S4736

>  <Name> (661)
Trapidil

>  <Synonyms> (661)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (661)
PDGFR

>  <Form> (661)
Free Base

>  <CAS> (661)
15421-84-8

>  <URL> (661)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/11271915322D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
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  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
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  6 13  1  0  0  0  0
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  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (662)
663

>  <Formula> (662)
C30H52O3

>  <MolWeight> (662)
460.73208

>  <Cat> (662)
S4746

>  <Name> (662)
(20S)-Protopanaxadiol

>  <Synonyms> (662)
20-Epiprotopanaxadiol

>  <Target> (662)
Others

>  <Form> (662)
Free Base

>  <CAS> (662)
30636-90-9

>  <URL> (662)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/11271915322D

 38 41  0  0  0  0  0  0  0  0999 V2000
   12.3073    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9626    2.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0073    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5195    4.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    3.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2222    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2195    5.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6222    3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6196    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    6.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3227    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1202    4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2153    5.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3775    4.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7887    1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    5.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    6.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    8.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  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
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  1  0  0  0
 32 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (663)
664

>  <Formula> (663)
C27H34O11

>  <MolWeight> (663)
534.55226

>  <Cat> (663)
S4738

>  <Name> (663)
Arctiin

>  <Synonyms> (663)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (663)
Others

>  <Form> (663)
Free Base

>  <CAS> (663)
20362-31-6

>  <URL> (663)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/11271915322D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (664)
665

>  <Formula> (664)
C11H6O3

>  <MolWeight> (664)
186.16354

>  <Cat> (664)
S4737

>  <Name> (664)
Psoralen

>  <Synonyms> (664)
psoralene, Ficusin, Furocoumarin

>  <Target> (664)
DNA/RNA Synthesis

>  <Form> (664)
Free Base

>  <CAS> (664)
66-97-7

>  <URL> (664)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/11271915322D

 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
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    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
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (665)
666

>  <Formula> (665)
C16H12O5

>  <MolWeight> (665)
284.26348

>  <Cat> (665)
S4743

>  <Name> (665)
Wogonin

>  <Synonyms> (665)
Vogonin

>  <Target> (665)
CDK

>  <Form> (665)
Free Base

>  <CAS> (665)
632-85-9

>  <URL> (665)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/11271915322D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (666)
667

>  <Formula> (666)
C30H44O7

>  <MolWeight> (666)
516.66616

>  <Cat> (666)
S4753

>  <Name> (666)
Ganoderic acid A

>  <Synonyms> (666)
N/A

>  <Target> (666)
others

>  <Form> (666)
free base

>  <CAS> (666)
81907-62-2

>  <URL> (666)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
NS-187.cdx
csChFnd80/11271915322D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  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
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (667)
668

>  <Formula> (667)
C30H31F3N8O

>  <MolWeight> (667)
576.6153496

>  <Cat> (667)
S1369

>  <Name> (667)
Bafetinib (INNO-406)

>  <Synonyms> (667)
NS-187

>  <Target> (667)
Abl,Lyn

>  <Form> (667)
Free Base

>  <CAS> (667)
859212-16-1

>  <URL> (667)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/11271915322D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (668)
669

>  <Formula> (668)
C29H36O6

>  <MolWeight> (668)
480.59254

>  <Cat> (668)
S3608

>  <Name> (668)
Demethylzeylasteral (T-96)

>  <Synonyms> (668)
N/A

>  <Target> (668)
UGT1A6,UGT2B7

>  <Form> (668)
free base

>  <CAS> (668)
107316-88-1

>  <URL> (668)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/11271915322D

 47 51  0  0  0  0  0  0  0  0999 V2000
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   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (669)
670

>  <Formula> (669)
C37H42Cl2N2O6

>  <MolWeight> (669)
681.64518

>  <Cat> (669)
S3609

>  <Name> (669)
Berbamine (dihydrochloride)

>  <Synonyms> (669)
N/A

>  <Target> (669)
NF-¦ÊB,bcr/abl

>  <Form> (669)
dihydrochloride

>  <CAS> (669)
6078-17-7

>  <URL> (669)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/11271915322D

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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (670)
671

>  <Formula> (670)
C18H16O8

>  <MolWeight> (670)
360.31484

>  <Cat> (670)
S3612

>  <Name> (670)
Rosmarinic acid

>  <Synonyms> (670)
Rosemary acid

>  <Target> (670)
IKK ¦Â

>  <Form> (670)
free base

>  <CAS> (670)
20283-92-5

>  <URL> (670)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/11271915322D

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (671)
672

>  <Formula> (671)
C37H40N2O6

>  <MolWeight> (671)
608.7233

>  <Cat> (671)
S3606

>  <Name> (671)
Fangchinoline

>  <Synonyms> (671)
N/A

>  <Target> (671)
HIV-1

>  <Form> (671)
free base

>  <CAS> (671)
33889-68-8

>  <URL> (671)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/11271915322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    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> (672)
673

>  <Formula> (672)
C19H22ClN

>  <MolWeight> (672)
299.83768

>  <Cat> (672)
S3698

>  <Name> (672)
Nortriptyline hydrochloride

>  <Synonyms> (672)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (672)
Kv channels

>  <Form> (672)
hydrochloride

>  <CAS> (672)
894-71-3

>  <URL> (672)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/11271915322D

  4  3  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (673)
674

>  <Formula> (673)
CH4N2O

>  <MolWeight> (673)
60.05526

>  <Cat> (673)
S3687

>  <Name> (673)
Urea

>  <Synonyms> (673)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (673)
Others

>  <Form> (673)
free base

>  <CAS> (673)
57-13-6

>  <URL> (673)
http://www.selleckchem.com/products/urea.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/11271915322D

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 16  9  1  1  0  0  0
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 13 19  1  0  0  0  0
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 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
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 49 53  1  1  0  0  0
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M  END
>  <Mol_ID> (674)
675

>  <Formula> (674)
C48H78O19

>  <MolWeight> (674)
959.12152

>  <Cat> (674)
S3616

>  <Name> (674)
Asiaticoside

>  <Synonyms> (674)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (674)
Others

>  <Form> (674)
free base

>  <CAS> (674)
16830-15-2

>  <URL> (674)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/11271915322D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2148    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
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 31  2  1  0  0  0  0
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 34  3  1  0  0  0  0
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 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
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 16  5  1  0  0  0  0
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 17  6  1  0  0  0  0
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 18  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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 38 33  1  0  0  0  0
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (675)
676

>  <Formula> (675)
C42H68N2O16

>  <MolWeight> (675)
856.99312

>  <Cat> (675)
S3622

>  <Name> (675)
Diammonium Glycyrrhizinate

>  <Synonyms> (675)
N/A

>  <Target> (675)
Others

>  <Form> (675)
ammonium salt 

>  <CAS> (675)
79165-06-3

>  <URL> (675)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/11271915322D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 46  1  6  0  0  0
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M  END
>  <Mol_ID> (676)
677

>  <Formula> (676)
C37H40N2O6

>  <MolWeight> (676)
608.7233

>  <Cat> (676)
S3611

>  <Name> (676)
(+)-Fangchinoline

>  <Synonyms> (676)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (676)
Others

>  <Form> (676)
free base

>  <CAS> (676)
436-77-1

>  <URL> (676)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/11271915322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (677)
678

>  <Formula> (677)
C11H10O4

>  <MolWeight> (677)
206.1947

>  <Cat> (677)
S3613

>  <Name> (677)
Scoparone

>  <Synonyms> (677)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (677)
Others

>  <Form> (677)
free base

>  <CAS> (677)
120-08-1

>  <URL> (677)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (678)
679

>  <Formula> (678)
C15H18O2

>  <MolWeight> (678)
230.30222

>  <Cat> (678)
S3615

>  <Name> (678)
Dehydrocostus Lactone

>  <Synonyms> (678)
N/A

>  <Target> (678)
 IKK¦Â

>  <Form> (678)
free base

>  <CAS> (678)
477-43-0

>  <URL> (678)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    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  6  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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (679)
680

>  <Formula> (679)
C10H13N5O3

>  <MolWeight> (679)
251.24192

>  <Cat> (679)
S3610

>  <Name> (679)
Cordycepin

>  <Synonyms> (679)
N/A

>  <Target> (679)
Others

>  <Form> (679)
free base

>  <CAS> (679)
73-03-0

>  <URL> (679)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3626 Sesamol.cdx
csChFnd80/11271915322D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    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  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (680)
681

>  <Formula> (680)
C7H6O3

>  <MolWeight> (680)
138.12074

>  <Cat> (680)
S3626

>  <Name> (680)
Sesamol

>  <Synonyms> (680)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (680)
Others

>  <Form> (680)
free base

>  <CAS> (680)
533-31-3

>  <URL> (680)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/11271915322D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    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
    7.2738    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (681)
682

>  <Formula> (681)
C9H6O3

>  <MolWeight> (681)
162.14214

>  <Cat> (681)
S3675

>  <Name> (681)
Umbelliferone

>  <Synonyms> (681)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (681)
Others

>  <Form> (681)
free base

>  <CAS> (681)
93-35-6

>  <URL> (681)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/11271915322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    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  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  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> (682)
683

>  <Formula> (682)
C9H9N3O2

>  <MolWeight> (682)
191.18666

>  <Cat> (682)
S3676

>  <Name> (682)
Carbendazim

>  <Synonyms> (682)
Mercarzole, Carbendazole

>  <Target> (682)
Others

>  <Form> (682)
free base

>  <CAS> (682)
10605-21-7

>  <URL> (682)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (683)
684

>  <Formula> (683)
C9H8O2

>  <MolWeight> (683)
148.15862

>  <Cat> (683)
S3677

>  <Name> (683)
Cinnamic acid

>  <Synonyms> (683)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (683)
Others

>  <Form> (683)
free base

>  <CAS> (683)
140-10-3

>  <URL> (683)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/11271915322D

 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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
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  3  7  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (684)
685

>  <Formula> (684)
C11H8O3

>  <MolWeight> (684)
188.17942

>  <Cat> (684)
S3661

>  <Name> (684)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (684)
N/A

>  <Target> (684)
PKC

>  <Form> (684)
free base

>  <CAS> (684)
2348-82-5

>  <URL> (684)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/11271915322D

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   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (685)
686

>  <Formula> (685)
C30H49N9O9

>  <MolWeight> (685)
679.76496

>  <Cat> (685)
S3668

>  <Name> (685)
Thymopentin

>  <Synonyms> (685)
TP5

>  <Target> (685)
Immunology & Inflammation related

>  <Form> (685)
free base

>  <CAS> (685)
69558-55-0

>  <URL> (685)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3665 Trolox.cdx
csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  5 10  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (686)
687

>  <Formula> (686)
C14H18O4

>  <MolWeight> (686)
250.29032

>  <Cat> (686)
S3665

>  <Name> (686)
Trolox

>  <Synonyms> (686)
N/A

>  <Target> (686)
Vitamin

>  <Form> (686)
free base

>  <CAS> (686)
53188-07-1

>  <URL> (686)
http://www.selleckchem.com/products/trolox.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/11271915322D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (687)
688

>  <Formula> (687)
C25H32O2

>  <MolWeight> (687)
364.52038

>  <Cat> (687)
S3671

>  <Name> (687)
Quinestrol

>  <Synonyms> (687)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (687)
Estrogen/progestogen Receptor

>  <Form> (687)
free base

>  <CAS> (687)
152-43-2

>  <URL> (687)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/11271915322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (688)
689

>  <Formula> (688)
C9H12Cl2N4O2

>  <MolWeight> (688)
279.12318

>  <Cat> (688)
S3731

>  <Name> (688)
Tipiracil hydrochloride

>  <Synonyms> (688)
MA-1 hydrochloride

>  <Target> (688)
thymidine phosphorylase

>  <Form> (688)
hydrochloride

>  <CAS> (688)
183204-72-0

>  <URL> (688)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/11271915322D

 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
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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M  END
>  <Mol_ID> (689)
690

>  <Formula> (689)
C12H11N5O

>  <MolWeight> (689)
241.24864

>  <Cat> (689)
S3658

>  <Name> (689)
O6-Benzylguanine

>  <Synonyms> (689)
O6-BG

>  <Target> (689)
O6-alkylguanine DNA alkyltransferase

>  <Form> (689)
free base

>  <CAS> (689)
19916-73-5

>  <URL> (689)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/11271915322D

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    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (690)
691

>  <Formula> (690)
C4H14Cl2N2S2

>  <MolWeight> (690)
225.20336

>  <Cat> (690)
S3695

>  <Name> (690)
Cystamine dihydrochloride

>  <Synonyms> (690)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (690)
Antifection

>  <Form> (690)
dihydrochloride

>  <CAS> (690)
56-17-7

>  <URL> (690)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/11271915322D

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    9.8583    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9409    1.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0128    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244    4.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (691)
692

>  <Formula> (691)
C61H88N16O14

>  <MolWeight> (691)
1269.45022

>  <Cat> (691)
S3718

>  <Synonyms> (691)
Leuprorelin Acetate

>  <Target> (691)
GnRHR

>  <Form> (691)
acetate

>  <CAS> (691)
74381-53-6

>  <URL> (691)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/11271915322D

 30 27  0  0  0  0  0  0  0  0999 V2000
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    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    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
  3  6  2  0  0  0  0
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  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  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
 19 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (692)
693

>  <Formula> (692)
C17H17N3Na2O8

>  <MolWeight> (692)
437.31172

>  <Cat> (692)
S3745

>  <Name> (692)
Balsalazide disodium

>  <Synonyms> (692)
N/A

>  <Target> (692)
Immunology & Inflammation related

>  <Form> (692)
disodium salt dihydrate

>  <CAS> (692)
150399-21-6

>  <URL> (692)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    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
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 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 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
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  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  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (693)
694

>  <Formula> (693)
C27H40O3

>  <MolWeight> (693)
412.6047

>  <Cat> (693)
S3739

>  <Name> (693)
Calcipotriene

>  <Synonyms> (693)
Calcipotriol

>  <Target> (693)
Others

>  <Form> (693)
free base

>  <CAS> (693)
112965-21-6

>  <URL> (693)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/11271915322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (694)
695

>  <Formula> (694)
C6H14ClNO5

>  <MolWeight> (694)
215.63206

>  <Cat> (694)
S3694

>  <Name> (694)
Glucosamine hydrochloride

>  <Synonyms> (694)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (694)
Others

>  <Form> (694)
hydrochloride

>  <CAS> (694)
66-84-2

>  <URL> (694)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3679 Flavanone.cdx
csChFnd80/11271915322D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (695)
696

>  <Formula> (695)
C15H12O2

>  <MolWeight> (695)
224.25458

>  <Cat> (695)
S3679

>  <Name> (695)
Flavanone

>  <Synonyms> (695)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (695)
Others

>  <Form> (695)
free base

>  <CAS> (695)
487-26-3

>  <URL> (695)
http://www.selleckchem.com/products/flavanone.html

$$$$
Colchicine.cdx
csChFnd80/11271915322D

 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> (696)
697

>  <Formula> (696)
C22H25NO6

>  <MolWeight> (696)
399.437

>  <Cat> (696)
S2284

>  <Name> (696)
Colchicine

>  <Synonyms> (696)
Colchineos, Colchisol, Colcin

>  <Target> (696)
Microtubule Associated inhibitor 

>  <Form> (696)
free base

>  <CAS> (696)
64-86-8

>  <URL> (696)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/11271915322D

 24 27  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
    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
    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    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
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    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
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (697)
698

>  <Formula> (697)
C19H22N2O

>  <MolWeight> (697)
294.39078

>  <Cat> (697)
S2283

>  <Synonyms> (697)
N/A

>  <Target> (697)
Others

>  <Form> (697)
free base

>  <CAS> (697)
118-10-5

>  <URL> (697)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/11271915322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 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  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (698)
699

>  <Formula> (698)
C19H18N4O2S

>  <MolWeight> (698)
366.43682

>  <Cat> (698)
S3666

>  <Name> (698)
Ilaprazole

>  <Synonyms> (698)
IY-81149

>  <Target> (698)
Proton pump,TOPK 

>  <Form> (698)
free base

>  <CAS> (698)
172152-36-2

>  <URL> (698)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/11271915322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    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
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (699)
700

>  <Formula> (699)
C9H8O3

>  <MolWeight> (699)
164.15802

>  <Cat> (699)
S4759

>  <Name> (699)
p-Coumaric Acid

>  <Synonyms> (699)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (699)
Antifection

>  <Form> (699)
free base

>  <CAS> (699)
501-98-4

>  <URL> (699)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/11271915322D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3344    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.9298    6.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 68  1  0  0  0  0
M  END
>  <Mol_ID> (700)
701

>  <Formula> (700)
C44H64O24

>  <MolWeight> (700)
976.96456

>  <Cat> (700)
S4758

>  <Name> (700)
Crocin

>  <Synonyms> (700)
Alpha-Crocin, Gardenia Yellow

>  <Target> (700)
Others

>  <Form> (700)
free base

>  <CAS> (700)
42553-65-1

>  <URL> (700)
http://www.selleckchem.com/products/crocin.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/11271915322D

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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (701)
702

>  <Formula> (701)
C19H16O4

>  <MolWeight> (701)
308.32794

>  <Cat> (701)
S3938

>  <Name> (701)
Bisdemethoxycurcumin

>  <Synonyms> (701)
N/A

>  <Target> (701)
Others

>  <Form> (701)
free base

>  <CAS> (701)
33171-05-0

>  <URL> (701)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/11271915322D

 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> (702)
703

>  <Formula> (702)
C16H16O4

>  <MolWeight> (702)
272.29584

>  <Cat> (702)
S3940

>  <Name> (702)
3'-Hydroxypterostilbene

>  <Synonyms> (702)
3'-HPT

>  <Target> (702)
Others

>  <Form> (702)
free base

>  <CAS> (702)
475231-21-1

>  <URL> (702)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (703)
704

>  <Formula> (703)
C15H12O4

>  <MolWeight> (703)
256.25338

>  <Cat> (703)
S3941

>  <Name> (703)
Pinocembrin

>  <Synonyms> (703)
Pinocembrin

>  <Target> (703)
Antifection

>  <Form> (703)
free base

>  <CAS> (703)
480-39-7

>  <URL> (703)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/11271915322D

 20 21  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
    8.4871    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (704)
705

>  <Formula> (704)
C16H14O4

>  <MolWeight> (704)
270.27996

>  <Cat> (704)
S3867

>  <Name> (704)
Cardamoni

>  <Synonyms> (704)
Alpinetin chalcone, cardamomin

>  <Target> (704)
NF-¦ÊB,Calcium Channel

>  <Form> (704)
free base

>  <CAS> (704)
 19309-14-9

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  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
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (705)
706

>  <Formula> (705)
C15H24O

>  <MolWeight> (705)
220.35046

>  <Cat> (705)
S3983

>  <Name> (705)
Caryophyllene oxide

>  <Synonyms> (705)
N/A

>  <Target> (705)
Others

>  <Form> (705)
free base

>  <CAS> (705)
1139-30-6

>  <URL> (705)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/11271915322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    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
  3  5  1  0  0  0  0
  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (706)
707

>  <Formula> (706)
C18H22O4

>  <MolWeight> (706)
302.36488

>  <Cat> (706)
S3984

>  <Name> (706)
Nordihydroguaiaretic acid

>  <Synonyms> (706)
N/A

>  <Target> (706)
lipoxygenase

>  <Form> (706)
free base

>  <CAS> (706)
500-38-9

>  <URL> (706)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
Solanesol.cdx
csChFnd80/11271915322D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    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
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2656    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6905    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1153    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7527    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3900    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  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
  9 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  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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  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  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
>  <Mol_ID> (707)
708

>  <Formula> (707)
C45H74O

>  <MolWeight> (707)
631.06846

>  <Cat> (707)
S2360

>  <Name> (707)
Solanesol (Nonaisoprenol)

>  <Synonyms> (707)
Nonaisoprenol, Betulanonaprenol

>  <Target> (707)
FAK

>  <Form> (707)
free base

>  <CAS> (707)
13190-97-1

>  <URL> (707)
http://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/11271915322D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3790   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570    9.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.6570   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    7.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9904   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9904    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9904   13.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5904   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   11.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    7.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9564    5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9349   17.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4002   11.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8781    2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0784    4.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4671    1.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1230    8.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    6.3558    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
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 15  9  1  1  0  0  0
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 13 18  1  0  0  0  0
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 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
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 18 23  1  0  0  0  0
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 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
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 56 61  1  0  0  0  0
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 58 65  1  6  0  0  0
 59 66  1  0  0  0  0
 60 67  1  6  0  0  0
 60 68  1  0  0  0  0
 61 69  1  0  0  0  0
 62 70  1  0  0  0  0
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 64 72  1  1  0  0  0
 66 71  1  0  0  0  0
 73 67  1  1  0  0  0
 68 74  1  0  0  0  0
 68 75  1  1  0  0  0
 69 76  1  1  0  0  0
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 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 71 80  1  6  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 74 83  1  6  0  0  0
 76 84  1  0  0  0  0
 77 85  1  0  0  0  0
 81 86  1  0  0  0  0
 81 87  1  6  0  0  0
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 86 90  1  0  0  0  0
 86 91  1  1  0  0  0
 88 90  1  0  0  0  0
 90 92  1  1  0  0  0
M  END
>  <Mol_ID> (708)
709

>  <Formula> (708)
C63H98O29

>  <MolWeight> (708)
1319.43482

>  <Cat> (708)
S3814

>  <Name> (708)
Tubeimoside I

>  <Synonyms> (708)
Lobatoside H

>  <Target> (708)
Others

>  <Form> (708)
free base

>  <CAS> (708)
102040-03-9

>  <URL> (708)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/11271915322D

 91 99  0  0  0  0  0  0  0  0999 V2000
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   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (709)
710

>  <Formula> (709)
C60H102O29

>  <MolWeight> (709)
1287.43448

>  <Cat> (709)
S3815

>  <Name> (709)
Mogroside V

>  <Synonyms> (709)
N/A

>  <Target> (709)
Others

>  <Form> (709)
free base

>  <CAS> (709)
88901-36-4

>  <URL> (709)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (710)
711

>  <Formula> (710)
C13H13ClN2O

>  <MolWeight> (710)
248.70812

>  <Cat> (710)
S3817

>  <Name> (710)
Harmine hydrochloride

>  <Synonyms> (710)
telepathine hydrochloride

>  <Target> (710)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (710)
hydrochloride

>  <CAS> (710)
343-27-1

>  <URL> (710)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  4  2  0  0  0  0
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 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
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 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (711)
712

>  <Formula> (711)
C19H20O5

>  <MolWeight> (711)
328.3591

>  <Cat> (711)
S3819

>  <Name> (711)
Decursinol angelate

>  <Synonyms> (711)
N/A

>  <Target> (711)
PKC

>  <Form> (711)
free base

>  <CAS> (711)
130848-06-5

>  <URL> (711)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/11271915322D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10 18  1  0  0  0  0
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 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (712)
713

>  <Formula> (712)
C24H32O6

>  <MolWeight> (712)
416.50728

>  <Cat> (712)
S3822

>  <Name> (712)
Schisandrin A

>  <Synonyms> (712)
Deoxyschizandrin, Wuweizisu A

>  <Target> (712)
AdipoR2

>  <Form> (712)
free base

>  <CAS> (712)
61281-38-7

>  <URL> (712)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9472    2.8000    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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  5 10  2  0  0  0  0
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  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
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 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (713)
714

>  <Formula> (713)
C22H22O10

>  <MolWeight> (713)
446.40408

>  <Cat> (713)
S3825

>  <Name> (713)
Glycitin

>  <Synonyms> (713)
Glycitein-7-¦Â-O-glucoside

>  <Target> (713)
Others

>  <Form> (713)
free base

>  <CAS> (713)
40246-10-4

>  <URL> (713)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
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  5  3  1  0  0  0  0
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  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
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 10  7  1  0  0  0  0
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 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (714)
715

>  <Formula> (714)
C15H20O2

>  <MolWeight> (714)
232.3181

>  <Cat> (714)
S3829

>  <Name> (714)
Isoalantolactone

>  <Synonyms> (714)
N/A

>  <Target> (714)
Others

>  <CAS> (714)
470-17-7

>  <URL> (714)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/11271915322D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (715)
716

>  <Formula> (715)
C30H18O10

>  <MolWeight> (715)
538.45792

>  <Cat> (715)
S3833

>  <Name> (715)
Amentoflavone

>  <Synonyms> (715)
Didemethyl Ginkgetin

>  <Target> (715)
Others

>  <Form> (715)
free base

>  <CAS> (715)
1617-53-4

>  <URL> (715)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/11271915322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    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 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  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  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 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
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (716)
717

>  <Formula> (716)
C17H26O10

>  <MolWeight> (716)
390.38234

>  <Cat> (716)
S3835

>  <Name> (716)
Loganin

>  <Synonyms> (716)
Loganoside

>  <Target> (716)
AChE,BACE1,BChE

>  <Form> (716)
free base

>  <CAS> (716)
18524-94-2

>  <URL> (716)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/11271915322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    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
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (717)
718

>  <Formula> (717)
C17H26O4

>  <MolWeight> (717)
294.38594

>  <Cat> (717)
S3836

>  <Name> (717)
6-Gingerol

>  <Synonyms> (717)
CI-1011

>  <Target> (717)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (717)
free base

>  <CAS> (717)
23513-14-6

>  <URL> (717)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/11271915322D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    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
    2.4249    5.6000    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
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 O   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
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  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
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (718)
719

>  <Formula> (718)
C27H30O10

>  <MolWeight> (718)
514.5211

>  <Cat> (718)
S3840

>  <Name> (718)
Baohuoside I

>  <Synonyms> (718)
Icariside II

>  <Target> (718)
ROS

>  <CAS> (718)
113558-15-9

>  <URL> (718)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/11271915322D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (719)
720

>  <Formula> (719)
C21H20O12

>  <MolWeight> (719)
464.3763

>  <Cat> (719)
S3842

>  <Name> (719)
Isoquercitrin

>  <Synonyms> (719)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (719)
Wnt/¦Â-catenin

>  <Form> (719)
free base

>  <CAS> (719)
482-35-9

>  <URL> (719)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/11271915322D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (720)
721

>  <Formula> (720)
C40H58O4

>  <MolWeight> (720)
602.88612

>  <Cat> (720)
S3957

>  <Name> (720)
Gamma-Oryzanol

>  <Synonyms> (720)
N/A

>  <Target> (720)
Others

>  <Form> (720)
free base

>  <CAS> (720)
11042-64-1

>  <URL> (720)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/11271915322D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   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
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (721)
722

>  <Formula> (721)
C5H9N3

>  <MolWeight> (721)
111.14506

>  <Cat> (721)
S3968

>  <Name> (721)
Histamine

>  <Synonyms> (721)
N/A

>  <Target> (721)
Histamine receptor

>  <Form> (721)
free base

>  <CAS> (721)
51-45-6

>  <URL> (721)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (722)
723

>  <Formula> (722)
C19H17NaO6S

>  <MolWeight> (722)
396.38945

>  <Cat> (722)
S3766

>  <Name> (722)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (722)
N/A

>  <Target> (722)
CYP3A4

>  <Form> (722)
sodium salt

>  <CAS> (722)
69659-80-9

>  <URL> (722)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/11271915322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (723)
724

>  <Formula> (723)
C21H22NO4+

>  <MolWeight> (723)
352.40368

>  <Cat> (723)
S3769

>  <Name> (723)
Palmatine

>  <Synonyms> (723)
Berbericinine, Burasaine

>  <Target> (723)
AChE,BChE 

>  <Form> (723)
free base

>  <CAS> (723)
3486-67-7

>  <URL> (723)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/11271915322D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
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 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (724)
725

>  <Formula> (724)
C28H35KO10

>  <MolWeight> (724)
570.6698

>  <Cat> (724)
S3774

>  <Name> (724)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (724)
N/A

>  <Target> (724)
Immunology & Inflammation

>  <Form> (724)
potassium salt

>  <CAS> (724)
76958-99-1

>  <URL> (724)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/11271915322D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 35  1  1  0  0  0
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 38 45  1  1  0  0  0
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M  END
>  <Mol_ID> (725)
726

>  <Formula> (725)
C32H44N2O8

>  <MolWeight> (725)
584.70036

>  <Cat> (725)
S2318

>  <Name> (725)
Lappaconitine

>  <Synonyms> (725)
N/A

>  <Target> (725)
Sodium channel 

>  <Form> (725)
free base

>  <CAS> (725)
32854-75-4

>  <URL> (725)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/11271915322D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (726)
727

>  <Formula> (726)
C8H8O4

>  <MolWeight> (726)
168.14672

>  <Cat> (726)
S3759

>  <Name> (726)
Norcantharidin

>  <Synonyms> (726)
Endothall anhydride

>  <Target> (726)
c-Met,EGFR

>  <Form> (726)
free base

>  <CAS> (726)
29745-04-8

>  <URL> (726)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (727)
728

>  <Formula> (727)
C19H24ClNO4

>  <MolWeight> (727)
365.85116

>  <Cat> (727)
S3758

>  <Name> (727)
Sinomenine hydrochloride

>  <Synonyms> (727)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (727)
Immunology & Inflammation

>  <Form> (727)
hydrochloride

>  <CAS> (727)
6080-33-7

>  <URL> (727)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/11271915322D

 35 40  0  0  0  0  0  0  0  0999 V2000
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    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (728)
729

>  <Formula> (728)
C26H30O7

>  <MolWeight> (728)
454.5122

>  <Cat> (728)
S3784

>  <Name> (728)
Obacunone

>  <Synonyms> (728)
N/A

>  <Target> (728)
Nrf2,Aromatase

>  <Form> (728)
free base

>  <CAS> (728)
751-03-1

>  <URL> (728)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/11271915322D

 48 51  0  0  0  0  0  0  0  0999 V2000
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    7.2787   10.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   10.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7004    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636   11.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184    9.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   11.9217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (729)
730

>  <Formula> (729)
C32H46O16

>  <MolWeight> (729)
686.69804

>  <Cat> (729)
S3780

>  <Name> (729)
Secoisolariciresinol diglucoside

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
free base

>  <CAS> (729)
148244-82-0

>  <URL> (729)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/11271915322D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    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 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (730)
731

>  <Formula> (730)
C27H39NO2

>  <MolWeight> (730)
409.60406

>  <Cat> (730)
S3911

>  <Name> (730)
Veratramine

>  <Synonyms> (730)
NSC 17821, NSC 23880

>  <Target> (730)
Sodium Channel

>  <Form> (730)
free base

>  <CAS> (730)
60-70-8

>  <URL> (730)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/11271915322D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (731)
732

>  <Formula> (731)
C18H21NO4

>  <MolWeight> (731)
315.36364

>  <Cat> (731)
S3912

>  <Name> (731)
Cephalotaxine

>  <Synonyms> (731)
N/A

>  <Target> (731)
Others

>  <Form> (731)
free base

>  <CAS> (731)
24316-19-6

>  <URL> (731)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
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  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (732)
733

>  <Formula> (732)
C15H12O4

>  <MolWeight> (732)
256.25338

>  <Cat> (732)
S3929

>  <Name> (732)
Liquiritigenin

>  <Synonyms> (732)
4',7-Dihydroxyflavanone

>  <Target> (732)
ER¦Â,VEGF

>  <Form> (732)
free base

>  <CAS> (732)
578-86-9

>  <URL> (732)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (733)
734

>  <Formula> (733)
C21H22O9

>  <MolWeight> (733)
418.39398

>  <Cat> (733)
S3930

>  <Name> (733)
Liquiritin

>  <Synonyms> (733)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (733)
Others

>  <Form> (733)
free base

>  <CAS> (733)
551-15-5

>  <URL> (733)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (734)
735

>  <Formula> (734)
C21H22O11

>  <MolWeight> (734)
450.39278

>  <Cat> (734)
S3932

>  <Name> (734)
Astilbin

>  <Synonyms> (734)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (734)
Immunology & Inflammation related

>  <Form> (734)
free base

>  <CAS> (734)
29838-67-3

>  <URL> (734)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/11271915322D

 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
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    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> (735)
736

>  <Formula> (735)
C18H16O7

>  <MolWeight> (735)
344.31544

>  <Cat> (735)
S3846

>  <Name> (735)
Eupatilin

>  <Synonyms> (735)
NSC 122413

>  <Target> (735)
Others

>  <Form> (735)
free base

>  <CAS> (735)
22368-21-4

>  <URL> (735)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/11271915322D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (736)
737

>  <Formula> (736)
C3H6N2O2

>  <MolWeight> (736)
102.09194

>  <Cat> (736)
S3945

>  <Name> (736)
L-Cycloserine

>  <Synonyms> (736)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (736)
3-ketodihydrosphingosine synthetase

>  <Form> (736)
free base

>  <CAS> (736)
339-72-0

>  <URL> (736)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  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
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (737)
738

>  <Formula> (737)
C16H23NO6

>  <MolWeight> (737)
325.35692

>  <Cat> (737)
S3812

>  <Name> (737)
Monocrotaline

>  <Synonyms> (737)
Crotaline

>  <Target> (737)
Others

>  <Form> (737)
free base

>  <CAS> (737)
315-22-0

>  <URL> (737)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/11271915322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  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
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (738)
739

>  <Formula> (738)
C6H14O6

>  <MolWeight> (738)
182.17176

>  <Cat> (738)
S3887

>  <Name> (738)
L-Rhamnose monohydrate

>  <Synonyms> (738)
6-deoxy-L-mannose monohydrate

>  <Target> (738)
Others

>  <Form> (738)
hydrate

>  <CAS> (738)
6155-35-7

>  <URL> (738)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/11271915322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    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  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (739)
740

>  <Formula> (739)
C17H18O3

>  <MolWeight> (739)
270.32302

>  <Cat> (739)
S3888

>  <Name> (739)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (739)
MR-3

>  <Target> (739)
Others

>  <Form> (739)
free base

>  <CAS> (739)
22255-22-7

>  <URL> (739)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/11271915322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  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  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (740)
741

>  <Formula> (740)
C17H28O5

>  <MolWeight> (740)
312.40122

>  <Cat> (740)
S3889

>  <Name> (740)
Arteether

>  <Synonyms> (740)
N/A

>  <Target> (740)
Others

>  <Form> (740)
free base

>  <CAS> (740)
75887-54-6

>  <URL> (740)
http://www.selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/11271915322D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (741)
742

>  <Formula> (741)
C11H6O3

>  <MolWeight> (741)
186.16354

>  <Cat> (741)
S3892

>  <Name> (741)
Isopsoralen

>  <Synonyms> (741)
angelicin

>  <Target> (741)
Immunology & Inflammation related

>  <Form> (741)
free base

>  <CAS> (741)
523-50-2

>  <URL> (741)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    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  6  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  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (742)
743

>  <Formula> (742)
C15H22O2

>  <MolWeight> (742)
234.33398

>  <Cat> (742)
S3874

>  <Name> (742)
Curcumenol

>  <Synonyms> (742)
N/A

>  <Target> (742)
NF-¦ÊB

>  <Form> (742)
free base

>  <CAS> (742)
19431-84-6

>  <URL> (742)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    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  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (743)
744

>  <Formula> (743)
C16H14O4

>  <MolWeight> (743)
270.27996

>  <Cat> (743)
S3875

>  <Name> (743)
Alpinetin

>  <Synonyms> (743)
N/A

>  <Target> (743)
Others

>  <Form> (743)
free base

>  <CAS> (743)
36052-37-6

>  <URL> (743)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/11271915322D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (744)
745

>  <Formula> (744)
C7H8ClNO2

>  <MolWeight> (744)
173.59692

>  <Cat> (744)
S3802

>  <Name> (744)
Trigonelline Hydrochloride

>  <Synonyms> (744)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (744)
Others

>  <Form> (744)
chloride

>  <CAS> (744)
6138-41-6

>  <URL> (744)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/11271915322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (745)
746

>  <Formula> (745)
C24H26O6

>  <MolWeight> (745)
410.45964

>  <Cat> (745)
S3804

>  <Name> (745)
Alpha-Mangostin

>  <Synonyms> (745)
N/A

>  <Target> (745)
Others

>  <Form> (745)
free base

>  <CAS> (745)
1551491

>  <URL> (745)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/11271915322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (746)
747

>  <Formula> (746)
C20H28O4

>  <MolWeight> (746)
332.43392

>  <Cat> (746)
S3807

>  <Name> (746)
Dehydroandrographolide

>  <Synonyms> (746)
N/A

>  <Target> (746)
Others

>  <Form> (746)
free base

>  <CAS> (746)
134418-28-3

>  <URL> (746)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5336    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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (747)
748

>  <Formula> (747)
C19H18O11

>  <MolWeight> (747)
422.33962

>  <Cat> (747)
S3808

>  <Name> (747)
Mangiferin

>  <Synonyms> (747)
Alpizarin, Chinomin, Hedysarid

>  <Target> (747)
Others

>  <Form> (747)
free base

>  <CAS> (747)
4773-96-0

>  <URL> (747)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3915 Gracillin.cdx
csChFnd80/11271915322D

 70 78  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (748)
749

>  <Formula> (748)
C45H72O17

>  <MolWeight> (748)
885.04298

>  <Cat> (748)
S3915

>  <Name> (748)
Gracillin

>  <Synonyms> (748)
N/A

>  <Target> (748)
Others

>  <Form> (748)
free base

>  <CAS> (748)
19083-00-2

>  <URL> (748)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/11271915322D

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 93 89  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 93  1  0  0  0  0
 94 99  1  1  0  0  0
 95100  1  6  0  0  0
 96101  1  1  0  0  0
 97102  1  6  0  0  0
102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (749)
750

>  <Formula> (749)
C65H106O32

>  <MolWeight> (749)
1399.51794

>  <Cat> (749)
S3916

>  <Name> (749)
Macranthoidin B

>  <Synonyms> (749)
 Macranthoiside I

>  <Target> (749)
Others

>  <Form> (749)
free base

>  <CAS> (749)
136849-88-2

>  <URL> (749)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (750)
751

>  <Formula> (750)
C15H26O

>  <MolWeight> (750)
222.36634

>  <Cat> (750)
S3778

>  <Name> (750)
Patchouli alcohol

>  <Synonyms> (750)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (750)
Immunology & Inflammation related

>  <Form> (750)
free base

>  <CAS> (750)
5986-55-0

>  <URL> (750)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/11271915322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (751)
752

>  <Formula> (751)
C8H8O5

>  <MolWeight> (751)
184.14612

>  <Cat> (751)
S3790

>  <Name> (751)
Methyl gallate

>  <Synonyms> (751)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (751)
Immunology & Inflammation related

>  <Form> (751)
free base

>  <CAS> (751)
99-24-1

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

$$$$
S3794 Palmitic acid.cdx
csChFnd80/11271915322D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    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
   13.3368    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
   14.5492    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
   15.7617    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
   16.9741    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
   18.1865    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
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (752)
753

>  <Formula> (752)
C16H32O2

>  <MolWeight> (752)
256.42408

>  <Cat> (752)
S3794

>  <Name> (752)
Palmitic acid

>  <Synonyms> (752)
hexadecanoic acid, Cetylic acid

>  <Target> (752)
Others

>  <Form> (752)
free base

>  <CAS> (752)
21096

>  <URL> (752)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
>  <Mol_ID> (753)
754

>  <Cat> (753)
S3921

>  <Name> (753)
Lathyrol

>  <Synonyms> (753)
N/A

>  <Target> (753)
Others

>  <Form> (753)
free base

>  <CAS> (753)
34420-19-4

>  <URL> (753)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/11271915322D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    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 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
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 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (754)
755

>  <Formula> (754)
C48H82O18

>  <MolWeight> (754)
947.15388

>  <Cat> (754)
S3931

>  <Name> (754)
Ginsenoside Rd

>  <Synonyms> (754)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (754)
Others

>  <Form> (754)
free base

>  <CAS> (754)
52705-93-8

>  <URL> (754)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S4754 Betulin.cdx
csChFnd80/11271915322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    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 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
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 19 35  1  6  0  0  0
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 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
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 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (755)
756

>  <Formula> (755)
C30H50O2

>  <MolWeight> (755)
442.7168

>  <Cat> (755)
S4754

>  <Name> (755)
Betulin

>  <Synonyms> (755)
betulinol, betuline, betulinic alcohol

>  <Target> (755)
Others

>  <Form> (755)
free base

>  <CAS> (755)
473-98-3

>  <URL> (755)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
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 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
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 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (756)
757

>  <Formula> (756)
C22H18O10

>  <MolWeight> (756)
442.37232

>  <Cat> (756)
S3925

>  <Name> (756)
(-)-Epicatechin gallate

>  <Synonyms> (756)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (756)
Others

>  <Form> (756)
free base

>  <CAS> (756)
1257-08-5

>  <URL> (756)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/11271915322D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
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  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (757)
758

>  <Formula> (757)
C27H34O11

>  <MolWeight> (757)
534.55226

>  <Cat> (757)
S3926

>  <Name> (757)
Forsythin

>  <Synonyms> (757)
Phillyrin

>  <Target> (757)
Others

>  <Form> (757)
free base

>  <CAS> (757)
487-41-2

>  <URL> (757)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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 11  6  1  0  0  0  0
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M  END
>  <Mol_ID> (758)
759

>  <Formula> (758)
C16H22O10

>  <MolWeight> (758)
374.33988

>  <Cat> (758)
S3927

>  <Name> (758)
Swertiamarin

>  <Synonyms> (758)
Swertiamarin

>  <Target> (758)
Others

>  <Form> (758)
free base

>  <CAS> (758)
17388-39-5

>  <URL> (758)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (759)
760

>  <Formula> (759)
C31H38O11

>  <MolWeight> (759)
586.62682

>  <Cat> (759)
S3928

>  <Name> (759)
Baccatin ¢ó

>  <Synonyms> (759)
N/A

>  <Target> (759)
Others

>  <Form> (759)
free base

>  <CAS> (759)
27548-93-2

>  <URL> (759)
http://www.selleckchem.com/products/Baccatin-iii.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/11271915322D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (760)
761

>  <Formula> (760)
C21H20O8

>  <MolWeight> (760)
400.3787

>  <Cat> (760)
S3908

>  <Name> (760)
4'-Demethylpodophyllotoxin

>  <Synonyms> (760)
N/A

>  <Target> (760)
Others

>  <Form> (760)
free base

>  <CAS> (760)
40505-27-9

>  <URL> (760)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (761)
762

>  <Formula> (761)
C15H14O7

>  <MolWeight> (761)
306.26746

>  <Cat> (761)
S3922

>  <Name> (761)
(-)-epigallocatechin

>  <Synonyms> (761)
N/A

>  <Target> (761)
Others

>  <Form> (761)
free base

>  <CAS> (761)
970-74-1

>  <URL> (761)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/11271915322D

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   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (762)
763

>  <Formula> (762)
C42H72O14

>  <MolWeight> (762)
801.01268

>  <Cat> (762)
S3923

>  <Name> (762)
Ginsenoside Rg1

>  <Synonyms> (762)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (762)
Others

>  <Form> (762)
free base

>  <CAS> (762)
22427-39-0

>  <URL> (762)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/11271915322D

 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
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (763)
764

>  <Formula> (763)
C21H20O8

>  <MolWeight> (763)
400.3787

>  <Cat> (763)
S2254

>  <Name> (763)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (763)
DMEP

>  <Target> (763)
Microtubule Associated

>  <Form> (763)
free base

>  <CAS> (763)
6559-91-7

>  <URL> (763)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/11271915322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (764)
765

>  <Formula> (764)
C8H8O4

>  <MolWeight> (764)
168.14672

>  <Cat> (764)
S3869

>  <Name> (764)
Methyl protocatechuate

>  <Synonyms> (764)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (764)
Others

>  <Form> (764)
free base

>  <CAS> (764)
2150-43-8

>  <URL> (764)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/11271915322D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (765)
766

>  <Formula> (765)
C6H15NO9S

>  <MolWeight> (765)
277.2496

>  <Cat> (765)
S3850

>  <Name> (765)
Glucosamine sulfate

>  <Synonyms> (765)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (765)
Others

>  <Form> (765)
sulfate

>  <CAS> (765)
29031-19-4

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

$$$$
S3895 Sophoridine.cdx
csChFnd80/11271915322D

 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> (766)
767

>  <Formula> (766)
C15H24N2O

>  <MolWeight> (766)
248.36386

>  <Cat> (766)
S3895

>  <Name> (766)
Sophoridine

>  <Synonyms> (766)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (766)
Others

>  <Form> (766)
free base

>  <CAS> (766)
6882-68-4

>  <URL> (766)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (767)
768

>  <Formula> (767)
C21H24O6

>  <MolWeight> (767)
372.41166

>  <Cat> (767)
S3897

>  <Name> (767)
(-)-Arctigenin

>  <Synonyms> (767)
N/A

>  <Target> (767)
Others

>  <Form> (767)
free base

>  <CAS> (767)
7770-78-7

>  <URL> (767)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/11271915322D

 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> (768)
769

>  <Formula> (768)
C20H16N2O5

>  <MolWeight> (768)
364.35144

>  <Cat> (768)
S3898

>  <Name> (768)
Hydroxy Camptothecine

>  <Synonyms> (768)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (768)
DNA topoisomerase I

>  <Form> (768)
free base

>  <CAS> (768)
64439-81-2

>  <URL> (768)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/11271915322D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  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 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (769)
770

>  <Formula> (769)
C30H48O4

>  <MolWeight> (769)
472.69972

>  <Cat> (769)
S3899

>  <Name> (769)
Hederagenin

>  <Synonyms> (769)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (769)
Others

>  <Form> (769)
free base

>  <CAS> (769)
465-99-6

>  <URL> (769)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/11271915322D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (770)
771

>  <Formula> (770)
C30H46O3

>  <MolWeight> (770)
454.68444

>  <Cat> (770)
S3900

>  <Name> (770)
Betulonic acid

>  <Synonyms> (770)
Liquidambaric acid

>  <Target> (770)
Others

>  <Form> (770)
free base

>  <CAS> (770)
4481-62-3

>  <URL> (770)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (771)
772

>  <Formula> (771)
C30H46O3

>  <MolWeight> (771)
454.68444

>  <Cat> (771)
S3902

>  <Name> (771)
Ursonic acid

>  <Synonyms> (771)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (771)
Others

>  <Form> (771)
free base

>  <CAS> (771)
6246-46-4

>  <URL> (771)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/11271915322D

 20 22  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> (772)
773

>  <Formula> (772)
C16H14O4

>  <MolWeight> (772)
270.27996

>  <Cat> (772)
S3904

>  <Name> (772)
Isoimperatorin

>  <Synonyms> (772)
N/A

>  <Target> (772)
Others

>  <Form> (772)
free base

>  <CAS> (772)
482-45-1

>  <URL> (772)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/11271915322D

 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
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M  END
>  <Mol_ID> (773)
774

>  <Formula> (773)
C20H30O3

>  <MolWeight> (773)
318.4504

>  <Cat> (773)
S3905

>  <Name> (773)
Iso-Steviol

>  <Synonyms> (773)
N/A

>  <Target> (773)
Others

>  <Form> (773)
free base

>  <CAS> (773)
27975-19-5

>  <URL> (773)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/11271915322D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (774)
775

>  <Formula> (774)
C16H10N2O2

>  <MolWeight> (774)
262.2628

>  <Cat> (774)
S3876

>  <Name> (774)
Indigo

>  <Synonyms> (774)
Indigotin

>  <Target> (774)
Others

>  <Form> (774)
free base

>  <CAS> (774)
482-89-3

>  <URL> (774)
http://www.selleckchem.com/products/indigo.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/11271915322D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    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  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (775)
776

>  <Formula> (775)
C22H22O11

>  <MolWeight> (775)
462.40348

>  <Cat> (775)
S3818

>  <Name> (775)
Tectoridin

>  <Synonyms> (775)
Shekanin

>  <Target> (775)
Others

>  <Form> (775)
free base

>  <CAS> (775)
611-40-5

>  <URL> (775)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/11271915322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (776)
777

>  <Formula> (776)
C10H12O4

>  <MolWeight> (776)
196.19988

>  <Cat> (776)
S4781

>  <Name> (776)
Xanthoxyline

>  <Synonyms> (776)
Brevifolin

>  <Target> (776)
Others

>  <Form> (776)
free base

>  <CAS> (776)
90-24-4

>  <URL> (776)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/11271915322D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (777)
778

>  <Formula> (777)
C8H7NS

>  <MolWeight> (777)
149.21288

>  <Cat> (777)
S4783

>  <Name> (777)
Benzyl isothiocyanate

>  <Synonyms> (777)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (777)
Others

>  <Form> (777)
free base

>  <CAS> (777)
622-78-6

>  <URL> (777)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/11271915322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (778)
779

>  <Formula> (778)
C10H12O2

>  <MolWeight> (778)
164.20108

>  <Cat> (778)
S4771

>  <Name> (778)
¦Â-thujaplicin

>  <Synonyms> (778)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (778)
Others

>  <Form> (778)
free base

>  <CAS> (778)
499-44-5

>  <URL> (778)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/11271915322D

 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (779)
780

>  <Formula> (779)
C11H8O3

>  <MolWeight> (779)
188.17942

>  <Cat> (779)
S4777

>  <Name> (779)
Plumbagin

>  <Synonyms> (779)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (779)
Others

>  <Form> (779)
free base

>  <CAS> (779)
481-42-5

>  <URL> (779)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/11271915322D

 78 86  0  0  0  0  0  0  0  0999 V2000
   14.9573    9.7720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9573    8.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3125   10.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6693   10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693    7.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3125    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057    9.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1598   11.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4827    9.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    8.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6693    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4005    9.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4005   10.8609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8330   12.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    7.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4827    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7561   11.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    9.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6331    9.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    7.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0614   10.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7556    6.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9384    8.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5505   11.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    5.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3722    9.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6750    6.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8366    6.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0771    4.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5155    5.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4643    7.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1981    9.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    7.4785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6867    5.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    3.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0947    9.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9318    5.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9412    4.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8981    7.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    8.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.6693    8.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4827    6.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (780)
781

>  <Formula> (780)
C51H84O22

>  <MolWeight> (780)
1049.19946

>  <Cat> (780)
S3830

>  <Name> (780)
Protodioscin

>  <Synonyms> (780)
Furostanol I

>  <Target> (780)
Androgen Receptor

>  <Form> (780)
free base

>  <CAS> (780)
55056-80-9

>  <URL> (780)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4794 Drostanolone Propionate.cdx
csChFnd80/11271915322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0774    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (781)
782

>  <Formula> (781)
C23H36O3

>  <MolWeight> (781)
360.53014

>  <Cat> (781)
S4794

>  <Name> (781)
Drostanolone Propionate

>  <Synonyms> (781)
dromostanolone propionate, NSC-12198, Drostanolone 17¦Â-propionate

>  <Target> (781)
Androgen Receptor

>  <Form> (781)
free base

>  <CAS> (781)
521-12-0

>  <URL> (781)
http://www.selleckchem.com/products/drostanolone-propionate.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/11271915322D

122132  0  0  0  0  0  0  0  0999 V2000
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    8.3634   23.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   25.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 13 20  1  0  0  0  0
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 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  2  0  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 37  2  0  0  0  0
 29 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 40  1  0  0  0  0
 31 41  2  0  0  0  0
 32 42  2  0  0  0  0
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 63 74  1  0  0  0  0
 63 73  1  0  0  0  0
 65 75  1  0  0  0  0
 65 76  2  0  0  0  0
 66 77  1  0  0  0  0
 66 78  2  0  0  0  0
 69 79  1  0  0  0  0
 69 80  2  0  0  0  0
 70 81  1  0  0  0  0
 70 82  2  0  0  0  0
 72 83  1  0  0  0  0
 73 84  1  0  0  0  0
 75 85  2  0  0  0  0
 75 86  1  0  0  0  0
 77 87  2  0  0  0  0
 78 88  1  0  0  0  0
 79 89  1  0  0  0  0
 79 90  2  0  0  0  0
 81 91  2  0  0  0  0
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 83 93  1  0  0  0  0
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 85 95  1  0  0  0  0
 86 96  2  0  0  0  0
 87 97  1  0  0  0  0
 87 98  1  0  0  0  0
 88 99  1  0  0  0  0
 88 97  2  0  0  0  0
 89100  2  0  0  0  0
 90101  1  0  0  0  0
 91102  1  0  0  0  0
 91103  1  0  0  0  0
 92104  1  0  0  0  0
 92102  2  0  0  0  0
 93105  1  0  0  0  0
 93106  2  0  0  0  0
 95107  2  0  0  0  0
 95108  1  0  0  0  0
 96109  1  0  0  0  0
 96107  1  0  0  0  0
 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
101113  1  0  0  0  0
101111  2  0  0  0  0
102114  1  0  0  0  0
105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (782)
783

>  <Formula> (782)
C76H52O46

>  <MolWeight> (782)
1701.19848

>  <Cat> (782)
S3951

>  <Name> (782)
Tannic acid

>  <Synonyms> (782)
Gallotannic acid

>  <Target> (782)
CXCR4 

>  <Form> (782)
free base

>  <CAS> (782)
1401-55-4

>  <URL> (782)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/11271915322D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (783)
784

>  <Formula> (783)
C15H10O2

>  <MolWeight> (783)
222.2387

>  <Cat> (783)
S3967

>  <Name> (783)
Flavone

>  <Synonyms> (783)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (783)
Others

>  <Form> (783)
free base

>  <CAS> (783)
525-82-6

>  <URL> (783)
http://www.selleckchem.com/products/flavone.html

$$$$
S5009 Brivudine.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (784)
785

>  <Formula> (784)
C11H13BrN2O5

>  <MolWeight> (784)
333.13532

>  <Cat> (784)
S5009

>  <Name> (784)
Brivudine

>  <Synonyms> (784)
BVDU

>  <Target> (784)
Antifection

>  <Form> (784)
free base

>  <CAS> (784)
69304-47-8

>  <URL> (784)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (785)
786

>  <Formula> (785)
C9H10N4O4

>  <MolWeight> (785)
238.2001

>  <Cat> (785)
S3988

>  <Name> (785)
Theophylline-7-acetic acid

>  <Synonyms> (785)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (785)
adenosine receptor

>  <Form> (785)
free base

>  <CAS> (785)
652-37-9

>  <URL> (785)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/11271915322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  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
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (786)
787

>  <Formula> (786)
C8H14O2S2

>  <MolWeight> (786)
206.32556

>  <Cat> (786)
S3998

>  <Name> (786)
(+)-¦Á-Lipoic acid

>  <Synonyms> (786)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (786)
Others

>  <Form> (786)
free base

>  <CAS> (786)
1200-22-2

>  <URL> (786)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (787)
788

>  <Formula> (787)
C16H12O6

>  <MolWeight> (787)
300.26288

>  <Cat> (787)
S3879

>  <Name> (787)
kaempferide

>  <Synonyms> (787)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (787)
Others

>  <Form> (787)
free base

>  <CAS> (787)
491-54-3
491-54-3

>  <URL> (787)
http://selleckchem.com/products/kaempferide.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/11271915322D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9413    3.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 13 19  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (788)
789

>  <Formula> (788)
C14H21ClN2O3

>  <MolWeight> (788)
300.78114

>  <Cat> (788)
S4867

>  <Name> (788)
Propacetamol hydrochloride

>  <Synonyms> (788)
N/A

>  <Target> (788)
Others

>  <Form> (788)
hydrochloride 

>  <CAS> (788)
66532-86-3

>  <URL> (788)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/11271915322D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    8.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    4.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5224    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057   11.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    8.4533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   11.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   12.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   11.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7686   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    2.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 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  8  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (789)
790

>  <Formula> (789)
C32H29F5N3NaO5

>  <MolWeight> (789)
653.571546

>  <Cat> (789)
S4896

>  <Name> (789)
Elagolix Sodium

>  <Synonyms> (789)
NBI-56418, ABT-620

>  <Target> (789)
Estrogen/progestogen Receptor

>  <CAS> (789)
832720-36-2

>  <URL> (789)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/11271915322D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    7.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    9.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3989    7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (790)
791

>  <Formula> (790)
C32H51NO8S

>  <MolWeight> (790)
609.81424

>  <Cat> (790)
S4988

>  <Name> (790)
Tiamulin fumarate

>  <Synonyms> (790)
N/A

>  <Target> (790)
Others

>  <Form> (790)
fumarate

>  <CAS> (790)
55297-96-6

>  <URL> (790)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/11271915322D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   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
A    7
?0.5HCl?
M  END
>  <Mol_ID> (791)
792

>  <Formula> (791)
C2H5NO3R

>  <MolWeight> (791)
91.066

>  <Cat> (791)
S4989

>  <Name> (791)
AOA hemihydrochloride

>  <Synonyms> (791)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (791)
Transferase

>  <Form> (791)
hemihydrochloride

>  <CAS> (791)
2921-14-4

>  <URL> (791)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  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
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (792)
793

>  <Formula> (792)
C21H20O10

>  <MolWeight> (792)
432.3775

>  <Cat> (792)
S3776

>  <Name> (792)
Sophoricoside

>  <Synonyms> (792)
N/A

>  <Target> (792)
Immunology & Inflammation related

>  <CAS> (792)
152-95-4

>  <URL> (792)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/11271915322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3916    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    2.5044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5761    6.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
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 16 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
M  END
>  <Mol_ID> (793)
794

>  <Formula> (793)
C12H10F3N3O4

>  <MolWeight> (793)
317.2207096

>  <Cat> (793)
S4836

>  <Name> (793)
Nilutamide

>  <Synonyms> (793)
RU23908

>  <Target> (793)
Androgen Receptor

>  <CAS> (793)
63612-50-0

>  <URL> (793)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  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
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (794)
795

>  <Formula> (794)
C14H18N2O

>  <MolWeight> (794)
230.30552

>  <Cat> (794)
S4837

>  <Name> (794)
Ibudilast

>  <Synonyms> (794)
KC-404, AV411, MN166

>  <Target> (794)
PDE

>  <Form> (794)
free base

>  <CAS> (794)
50847-11-5

>  <URL> (794)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/11271915322D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.0541    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    5.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4039    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5401    2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (795)
796

>  <Formula> (795)
C28H54GdN5O20

>  <MolWeight> (795)
937.99986

>  <Cat> (795)
S4852

>  <Name> (795)
Gadopentetate Dimeglumine

>  <Synonyms> (795)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (795)
Others

>  <Form> (795)
dimeglumine salt

>  <CAS> (795)
86050-77-3

>  <URL> (795)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S5006 Teprenone.cdx
csChFnd80/11271915322D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    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
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   14.5492    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
   15.7617    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    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
   18.1865    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
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    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  2  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (796)
797

>  <Formula> (796)
C23H38O

>  <MolWeight> (796)
330.54722

>  <Cat> (796)
S5006

>  <Name> (796)
Teprenone

>  <Synonyms> (796)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (796)
Others

>  <CAS> (796)
6809-52-5

>  <URL> (796)
http://selleckchem.com/products/teprenone.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/11271915322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (797)
798

>  <Formula> (797)
C18H16O7

>  <MolWeight> (797)
344.31544

>  <Cat> (797)
S4953

>  <Name> (797)
Usnic acid

>  <Synonyms> (797)
Usniacin

>  <Target> (797)
Others

>  <Form> (797)
free base

>  <CAS> (797)
125-46-2

>  <URL> (797)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    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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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (798)
799

>  <Formula> (798)
C15H15NO3

>  <MolWeight> (798)
257.2845

>  <Cat> (798)
S4832

>  <Name> (798)
Tolmetin

>  <Synonyms> (798)
Tolectin

>  <Target> (798)
Immunology & Inflammation related

>  <Form> (798)
free base

>  <CAS> (798)
26171-23-3

>  <URL> (798)
http://selleckchem.com/products/tolmetin.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (799)
800

>  <Formula> (799)
C7H16N4O4S2

>  <MolWeight> (799)
284.35634

>  <Cat> (799)
S4885

>  <Name> (799)
Taurolidine

>  <Synonyms> (799)
Taurolin, Tauroline, Tauroflex

>  <Target> (799)
Anti-infection

>  <Form> (799)
free base

>  <CAS> (799)
19388-87-5

>  <URL> (799)
http://selleckchem.com/products/taurolidine.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/11271915322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
  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
  6 11  2  0  0  0  0
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  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (800)
801

>  <Formula> (800)
C10H8O4

>  <MolWeight> (800)
192.16812

>  <Cat> (800)
S4966

>  <Name> (800)
4-Methylesculetin

>  <Synonyms> (800)
N/A

>  <Target> (800)
Immunology & Inflammation related

>  <Form> (800)
free base

>  <CAS> (800)
529-84-0

>  <URL> (800)
http://selleckchem.com/products/methylesculetin.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/11271915322D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9085    6.9355    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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (801)
802

>  <Formula> (801)
C25H36Cl2N2O3

>  <MolWeight> (801)
483.47094

>  <Cat> (801)
S5020

>  <Name> (801)
Tilorone dihydrochloride

>  <Synonyms> (801)
N/A

>  <Target> (801)
Anti-infection

>  <Form> (801)
dihydrochloride 

>  <CAS> (801)
27591-69-1

>  <URL> (801)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/11271915322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    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
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  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
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (802)
803

>  <Formula> (802)
C18H27NO3

>  <MolWeight> (802)
305.41188

>  <Cat> (802)
S1990

>  <Name> (802)
Capsaicin

>  <Synonyms> (802)
Qutenza, Vanilloid

>  <Target> (802)
Others

>  <CAS> (802)
404-86-4

>  <URL> (802)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
Sodium valproate.cdx
csChFnd80/11271915322D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (803)
804

>  <Formula> (803)
C8H15NaO2

>  <MolWeight> (803)
166.19327

>  <Cat> (803)
S1168

>  <Name> (803)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (803)
N/A 

>  <Target> (803)
GABA Receptor, HDAC

>  <CAS> (803)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (803)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
GW 5074.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    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
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  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
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (804)
805

>  <Formula> (804)
C15H8Br2INO2

>  <MolWeight> (804)
520.94199

>  <Cat> (804)
S2872

>  <Name> (804)
GW5074

>  <Synonyms> (804)
N/A

>  <Target> (804)
Raf

>  <Form> (804)
free base

>  <CAS> (804)
220904-83-6

>  <URL> (804)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/11271915322D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    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
  5  1  2  0  0  0  0
  4  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (805)
806

>  <Formula> (805)
C20H28O2

>  <MolWeight> (805)
300.43512

>  <Cat> (805)
S1379

>  <Name> (805)
Isotretinoin 

>  <Synonyms> (805)
13-cis retinoic acid

>  <Target> (805)
hydroxylase

>  <Form> (805)
free base

>  <CAS> (805)
4759-48-2

>  <URL> (805)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/11271915322D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  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
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 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  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (806)
807

>  <Formula> (806)
C30H37NO4

>  <MolWeight> (806)
475.61908

>  <Cat> (806)
S3081

>  <Name> (806)
Ulipristal acetate

>  <Synonyms> (806)
CDB-2914

>  <Target> (806)
Estrogen/progestogen Receptor

>  <CAS> (806)
126784-99-4

>  <URL> (806)
http://selleckchem.com/products/ulipristal.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/11271915322D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (807)
808

>  <Formula> (807)
C19H19ClN6O4S3

>  <MolWeight> (807)
527.03996

>  <Cat> (807)
S1154

>  <Name> (807)
SNS-314 Mesylate

>  <Synonyms> (807)
N/A

>  <Target> (807)
Aurora Kinase

>  <Form> (807)
Mesylate

>  <CAS> (807)
1146618-41-8

>  <URL> (807)
http://www.selleckchem.com/products/SNS-314.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (808)
809

>  <Formula> (808)
C15H14O6

>  <MolWeight> (808)
290.26806

>  <Cat> (808)
S4722

>  <Name> (808)
(+)-Catechin

>  <Synonyms> (808)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (808)
Others

>  <Form> (808)
Free Base

>  <CAS> (808)
154-23-4

>  <URL> (808)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/11271915322D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  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
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (809)
810

>  <Formula> (809)
C21H18O12

>  <MolWeight> (809)
462.36042

>  <Cat> (809)
S3810

>  <Name> (809)
Scutellarin

>  <Synonyms> (809)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (809)
Others

>  <Form> (809)
free base

>  <CAS> (809)
27740-01-8

>  <URL> (809)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/11271915322D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
>  <Mol_ID> (810)
811

>  <Formula> (810)
C24H25ClFN5O3

>  <MolWeight> (810)
485.9384032

>  <Cat> (810)
S1019

>  <Name> (810)
CI-1033 (Canertinib)

>  <Synonyms> (810)
PD-183805 

>  <Target> (810)
EGFR, HER2

>  <Form> (810)
Free Base

>  <CAS> (810)
267243-28-7

>  <URL> (810)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/11271915322D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (811)
812

>  <Formula> (811)
C31H42N6O4

>  <MolWeight> (811)
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S1043

>  <Name> (811)
Tandutinib (MLN518)

>  <Synonyms> (811)
CT53518

>  <Target> (811)
Flt

>  <Form> (811)
Free Base

>  <CAS> (811)
387867-13-2

>  <URL> (811)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
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>  <Mol_ID> (812)
813

>  <Formula> (812)
C22H24BrFN4O2

>  <MolWeight> (812)
475.3539632

>  <Cat> (812)
S1046

>  <Name> (812)
Vandetanib (ZD6474)

>  <Synonyms> (812)
N/A

>  <Target> (812)
VEGFR

>  <Form> (812)
Free Base

>  <CAS> (812)
443913-73-3

>  <URL> (812)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
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>  <Mol_ID> (813)
814

>  <Formula> (813)
C21H46NO4P

>  <MolWeight> (813)
407.568001

>  <Cat> (813)
S3056

>  <Name> (813)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (813)
N/A

>  <Target> (813)
Akt

>  <Form> (813)
Free Base

>  <CAS> (813)
58066-85-6

>  <URL> (813)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (814)
815

>  <Formula> (814)
C7H16ClN5O4

>  <MolWeight> (814)
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>  <Cat> (814)
S2877

>  <Name> (814)
L-NAME HCl

>  <Synonyms> (814)
N/A

>  <Target> (814)
NOS

>  <Form> (814)
Hydrochloride

>  <CAS> (814)
51298-62-5

>  <URL> (814)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (815)
816

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Free Base

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154447-35-5

>  <URL> (815)
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N/A

>  <Target> (821)
p53

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Free Base

>  <CAS> (821)
380315-80-0

>  <URL> (821)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

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N/A

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Raf

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Free Base

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1188910-76-0

>  <URL> (822)
http://www.selleckchem.com/products/cep-32496.html

$$$$
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M  END
>  <Mol_ID> (833)
834

>  <Formula> (833)
C45H50ClN7O7S

>  <MolWeight> (833)
868.4392

>  <Cat> (833)
S8048

>  <Name> (833)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (833)
N/A

>  <Target> (833)
Bcl-2

>  <Form> (833)
Free Base

>  <CAS> (833)
1257044-40-8

>  <URL> (833)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (834)
835

>  <Formula> (834)
C42H56F2N8O6

>  <MolWeight> (834)
806.9408464

>  <Cat> (834)
S7015

>  <Name> (834)
Birinapant (TL32711)

>  <Synonyms> (834)
N/A

>  <Target> (834)
Caspase

>  <Form> (834)
Free Base

>  <CAS> (834)
1260251-31-7

>  <URL> (834)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (835)
836

>  <Formula> (835)
C26H21N3O3

>  <MolWeight> (835)
423.46324

>  <Cat> (835)
S7086

>  <Name> (835)
IWR-1-endo

>  <Synonyms> (835)
IWR-1

>  <Target> (835)
Wnt/beta-catenin

>  <Form> (835)
Free Base

>  <CAS> (835)
1127442-82-3

>  <URL> (835)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (836)
837

>  <Formula> (836)
C25H32N4O7S

>  <MolWeight> (836)
532.60918

>  <Cat> (836)
S7049

>  <Name> (836)
Oprozomib (ONX 0912)

>  <Synonyms> (836)
N/A

>  <Target> (836)
Proteasome

>  <Form> (836)
Free Base

>  <CAS> (836)
935888-69-0

>  <URL> (836)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (837)
838

>  <Formula> (837)
C26H27F3N2O6

>  <MolWeight> (837)
520.4975896

>  <Cat> (837)
S7059

>  <Name> (837)
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>  <Synonyms> (837)
N/A

>  <Target> (837)
CFTR

>  <Form> (837)
Free Base

>  <CAS> (837)
1152311-62-0

>  <URL> (837)
http://www.selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (838)
839

>  <Formula> (838)
C23H25ClN4O2S

>  <MolWeight> (838)
456.9882

>  <Cat> (838)
S7110

>  <Name> (838)
(+)-JQ1

>  <Synonyms> (838)
N/A

>  <Target> (838)
BET

>  <Form> (838)
Free Base

>  <CAS> (838)
1268524-70-4

>  <URL> (838)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/11271915322D

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GSK J4 HCl

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N/A

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Histone Demethylase

>  <Form> (839)
Hydrochloride

>  <CAS> (839)
1373423-53-0(free base)

>  <URL> (839)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
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841

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C8H5NO4S

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Stattic

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N/A

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STAT

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Free Base

>  <CAS> (840)
19983-44-9

>  <URL> (840)
http://www.selleckchem.com/products/stattic.html

$$$$
Tariquidar.cdx
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C38H38N4O6

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Tariquidar

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N/A

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P-gp

>  <Form> (841)
Free Base

>  <CAS> (841)
206873-63-4

>  <URL> (841)
http://www.selleckchem.com/products/tariquidar.html

$$$$
GW2580.cdx
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CSF-1R

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>  <CAS> (842)
870483-87-7

>  <URL> (842)
http://www.selleckchem.com/products/gw2580.html

$$$$
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M  END
>  <Mol_ID> (843)
844

>  <Formula> (843)
C15H12O5

>  <MolWeight> (843)
272.25278

>  <Cat> (843)
S8036

>  <Name> (843)
Butein

>  <Synonyms> (843)
N/A

>  <Target> (843)
EGFR

>  <Form> (843)
Free Base

>  <CAS> (843)
487-52-5

>  <URL> (843)
https://www.selleckchem.com/products/butein.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/11271915322D

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  8 10  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (844)
845

>  <Formula> (844)
C14H34Cl2N2O6

>  <MolWeight> (844)
397.33556

>  <Cat> (844)
S4121

>  <Name> (844)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (844)
Suxamethonium Chloride Dihydrate

>  <Target> (844)
AChR

>  <Form> (844)
Chloride

>  <CAS> (844)
6101-15-1

>  <URL> (844)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/11271915322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    1.2082    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
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M  END
>  <Mol_ID> (845)
846

>  <Formula> (845)
C19H20Br2N6O4S

>  <MolWeight> (845)
588.2729

>  <Cat> (845)
S8051

>  <Name> (845)
Macitentan

>  <Synonyms> (845)
ACT-064992

>  <Target> (845)
Endothelin Receptor

>  <Form> (845)
Free Base

>  <CAS> (845)
441798-33-0

>  <URL> (845)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/11271915322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (846)
847

>  <Formula> (846)
C9H12N2O5

>  <MolWeight> (846)
228.20198

>  <Cat> (846)
S7113

>  <Name> (846)
Zebularine

>  <Synonyms> (846)
N/A

>  <Target> (846)
DNA Methyltransferase

>  <Form> (846)
Free Base

>  <CAS> (846)
654065

>  <URL> (846)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/11271915322D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (847)
848

>  <Formula> (847)
C15H12ClF3N2O3S

>  <MolWeight> (847)
392.7805896

>  <Cat> (847)
S8025

>  <Name> (847)
GSK3787

>  <Synonyms> (847)
N/A

>  <Target> (847)
PPAR

>  <Form> (847)
Free Base

>  <CAS> (847)
188591-46-0

>  <URL> (847)
https://www.selleckchem.com/products/gsk3787.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/11271915322D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (848)
849

>  <Formula> (848)
C18H16N2O2

>  <MolWeight> (848)
292.33184

>  <Cat> (848)
S7099

>  <Name> (848)
(-)-Blebbistatin

>  <Synonyms> (848)
N/A

>  <Target> (848)
ATPase

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M  END
>  <Mol_ID> (853)
854

>  <Formula> (853)
C18H13N7S

>  <MolWeight> (853)
359.40772

>  <Cat> (853)
S1112

>  <Name> (853)
SGX-523

>  <Synonyms> (853)
N/A

>  <Target> (853)
c-Met 

>  <Form> (853)
Free Base

>  <CAS> (853)
1022150-57-7

>  <URL> (853)
http://www.selleckchem.com/products/SGX-523.html

$$$$
untitled.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (854)
855

>  <Formula> (854)
C21H16N6O2S2

>  <MolWeight> (854)
448.52074

>  <Cat> (854)
S1118

>  <Name> (854)
XL147 analogue

>  <Synonyms> (854)
SAR245408

>  <Target> (854)
PI3K 

>  <Form> (854)
Free Base

>  <CAS> (854)
956958-53-5

>  <URL> (854)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (855)
856

>  <Formula> (855)
C22H24ClN3O4

>  <MolWeight> (855)
429.89666

>  <Cat> (855)
S1023

>  <Name> (855)
Erlotinib(OSI-744)

>  <Synonyms> (855)
(CP358774, NSC 718781) HCl

>  <Target> (855)
EGFR

>  <Form> (855)
Hydrochloride

>  <CAS> (855)
183319-69-9

>  <URL> (855)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

csChFnd80/11271915322D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (856)
857

>  <Formula> (856)
C20H19N5Na2O6

>  <MolWeight> (856)
471.3743

>  <Cat> (856)
S1135

>  <Name> (856)
Pemetrexed

>  <Synonyms> (856)
LY-231514

>  <Target> (856)
DHFR, DNA/RNA Synthesis

>  <Form> (856)
Disodium salt

>  <CAS> (856)
150399-23-8

>  <URL> (856)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/11271915322D

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    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (857)
858

>  <Formula> (857)
C9H12ClF2N3O4

>  <MolWeight> (857)
299.6590864

>  <Cat> (857)
S1149

>  <Name> (857)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (857)
Gemzar

>  <Target> (857)
DNA/RNA Synthesis

>  <Form> (857)
Hydrochloride

>  <CAS> (857)
122111-03-9

>  <URL> (857)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/11271915322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (858)
859

>  <Formula> (858)
C16H15BrClN5O4S

>  <MolWeight> (858)
488.7434

>  <Cat> (858)
S1205

>  <Name> (858)
PIK-75 

>  <Synonyms> (858)
N/A

>  <Target> (858)
PI3K, DNA-PK

>  <Form> (858)
Hydrochloride

>  <CAS> (858)
372196-77-5

>  <URL> (858)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (859)
860

>  <Formula> (859)
C14H16N4

>  <MolWeight> (859)
240.30364

>  <Cat> (859)
S1211

>  <Name> (859)
Imiquimod

>  <Synonyms> (859)
Aldara

>  <Target> (859)
Immunology & Inflammation related

>  <Form> (859)
Free Base

>  <CAS> (859)
99011-02-6

>  <URL> (859)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/11271915322D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7347    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7543    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    9.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    4.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    8.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6125    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8249    8.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8249    9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8249   12.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2498   12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2498   14.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4622   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381    7.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3771    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8112    7.5937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445    5.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3103    3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4469    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5835    3.7889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1913    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6204    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328    1.9538    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
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   21.8328    3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7585    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3192    4.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4720    5.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0778    4.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5309    3.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3781    2.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7723    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    6.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7501   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (860)
861

>  <Formula> (860)
C55H85N17O25S4

>  <MolWeight> (860)
1512.6223

>  <Cat> (860)
S1214

>  <Name> (860)
Bleomycin sulfate

>  <Synonyms> (860)
Blenoxane

>  <Target> (860)
DNA/RNA Synthesis

>  <Form> (860)
Sulfate

>  <CAS> (860)
9041-93-4

>  <URL> (860)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/11271915322D

 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
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  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
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M  END
>  <Mol_ID> (861)
862

>  <Formula> (861)
C6H12N2O4Pt

>  <MolWeight> (861)
371.24848

>  <Cat> (861)
S1215

>  <Name> (861)
Carboplatin

>  <Synonyms> (861)
Paraplatin

>  <Target> (861)
DNA/RNA Synthesis

>  <Form> (861)
Free Base

>  <CAS> (861)
41575-94-4

>  <URL> (861)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
S1037.cdx
csChFnd80/11271915322D

 31 31  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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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (862)
863

>  <Formula> (862)
C25H52NO4P

>  <MolWeight> (862)
461.658441

>  <Cat> (862)
S1037

>  <Name> (862)
Perifosine (KRX-0401)

>  <Synonyms> (862)
NSC639966

>  <Target> (862)
Akt

>  <Form> (862)
Free Base

>  <CAS> (862)
157716-52-4

>  <URL> (862)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/11271915322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (863)
864

>  <Formula> (863)
C20H16N2O4

>  <MolWeight> (863)
348.35204

>  <Cat> (863)
S1288

>  <Name> (863)
Camptothecin

>  <Synonyms> (863)
N/A

>  <Target> (863)
Topoisomerase

>  <Form> (863)
Free Base

>  <CAS> (863)
2114454

>  <URL> (863)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/11271915322D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (864)
865

>  <Formula> (864)
C3H9NNa2O7P2

>  <MolWeight> (864)
279.033122

>  <Cat> (864)
S1311

>  <Name> (864)
Pamidronate Disodium

>  <Synonyms> (864)
Aredia

>  <Target> (864)
Others

>  <Form> (864)
Disodium salt

>  <CAS> (864)
57248-88-1

>  <URL> (864)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/11271915322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (865)
866

>  <Formula> (865)
C14H6O8

>  <MolWeight> (865)
302.19264

>  <Cat> (865)
S1327

>  <Name> (865)
Ellagic acid

>  <Synonyms> (865)
N/A

>  <Target> (865)
Topoisomerases

>  <Form> (865)
Free Base

>  <CAS> (865)
476-66-4

>  <URL> (865)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (866)
867

>  <Formula> (866)
C26H28Cl2N4O4

>  <MolWeight> (866)
531.43092

>  <Cat> (866)
S1353

>  <Name> (866)
Ketoconazole

>  <Synonyms> (866)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (866)
P450

>  <Form> (866)
Free Base

>  <CAS> (866)
65277-42-1

>  <URL> (866)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (867)
868

>  <Formula> (867)
C18H11N3O2S

>  <MolWeight> (867)
333.36384

>  <Cat> (867)
S1360

>  <Name> (867)
GSK1059615

>  <Synonyms> (867)
N/A

>  <Target> (867)
PI3K, mTOR

>  <Form> (867)
Free Base

>  <CAS> (867)
958852-01-2

>  <URL> (867)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (868)
869

>  <Formula> (868)
C26H37FN6O6S2

>  <MolWeight> (868)
612.7369832

>  <Cat> (868)
S1494

>  <Name> (868)
LY2228820

>  <Synonyms> (868)
N/A

>  <Target> (868)
p38 MAPK

>  <Form> (868)
Dimesylate

>  <CAS> (868)
862507-23-1

>  <URL> (868)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/11271915322D

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   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (869)
870

>  <Formula> (869)
C23H43N3O5

>  <MolWeight> (869)
441.60462

>  <Cat> (869)
S1506

>  <Name> (869)
Perindopril Erbumine (Aceon)

>  <Synonyms> (869)
Perindopril, Coversyl

>  <Target> (869)
RAAS

>  <Form> (869)
t-Butylamine

>  <CAS> (869)
107133-36-8

>  <URL> (869)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
Cidofovir .cdx
csChFnd80/11271915322D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    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> (870)
871

>  <Formula> (870)
C8H14N3O6P

>  <MolWeight> (870)
279.187021

>  <Cat> (870)
S1516

>  <Name> (870)
Cidofovir (Vistide)

>  <Synonyms> (870)
Vistide

>  <Target> (870)
Others

>  <Form> (870)
Free Base

>  <CAS> (870)
113852-37-2

>  <URL> (870)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/11271915322D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (871)
872

>  <Formula> (871)
C19H32N2O4

>  <MolWeight> (871)
352.46838

>  <Cat> (871)
S1518

>  <Name> (871)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (871)
NeoProfen

>  <Target> (871)
COX

>  <Form> (871)
Lysine

>  <CAS> (871)
57469-77-9

>  <URL> (871)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/11271915322D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (872)
873

>  <Formula> (872)
C23H25ClN8OS

>  <MolWeight> (872)
497.0156

>  <Cat> (872)
S1519

>  <Name> (872)
CCT129202

>  <Synonyms> (872)
N/A

>  <Target> (872)
Aurora Kinase

>  <Form> (872)
Free Base

>  <CAS> (872)
942947-93-5

>  <URL> (872)
http://www.selleckchem.com/products/CCT129202.html

$$$$

csChFnd80/11271915322D

 18 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (873)
874

>  <Formula> (873)
C4H18NNaO10P2

>  <MolWeight> (873)
325.123712

>  <Cat> (873)
S1624

>  <Name> (873)
Alendronate sodium trihydrate

>  <Synonyms> (873)
N/A

>  <Target> (873)
Others

>  <Form> (873)
Sodium Salt

>  <CAS> (873)
121268-17-5

>  <URL> (873)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/11271915322D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (874)
875

>  <Formula> (874)
C9H13N3O5

>  <MolWeight> (874)
243.21662

>  <Cat> (874)
S1648

>  <Name> (874)
Cytarabine

>  <Synonyms> (874)
N/A 

>  <Target> (874)
Others

>  <Form> (874)
Free Base

>  <CAS> (874)
147-94-4

>  <URL> (874)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/11271915322D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (875)
876

>  <Formula> (875)
C7H9NO2

>  <MolWeight> (875)
139.15186

>  <Cat> (875)
S4067

>  <Name> (875)
Deferiprone

>  <Synonyms> (875)
N/A

>  <Target> (875)
Others

>  <Form> (875)
Free Base

>  <CAS> (875)
30652-11-0

>  <URL> (875)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/11271915322D

  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> (876)
877

>  <Formula> (876)
C4H7NaO2

>  <MolWeight> (876)
110.08695

>  <Cat> (876)
S1999

>  <Name> (876)
Sodium butyrate

>  <Synonyms> (876)
Butyric acid sodium salt

>  <Target> (876)
HDAC

>  <Form> (876)
Sodium Salt

>  <CAS> (876)
156-54-7

>  <URL> (876)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
R 788.cdx
csChFnd80/11271915322D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 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
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (877)
878

>  <Formula> (877)
C23H24FN6Na2O9P

>  <MolWeight> (877)
624.4231642

>  <Cat> (877)
S2206

>  <Name> (877)
R935788 (Fostamatinib disodium)

>  <Synonyms> (877)
N/A 

>  <Target> (877)
Syk

>  <Form> (877)
Sodium Salt

>  <CAS> (877)
1025687-58-4

>  <URL> (877)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Diosmin.cdx
csChFnd80/11271915322D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  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
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (878)
879

>  <Formula> (878)
C28H32O15

>  <MolWeight> (878)
608.54468

>  <Cat> (878)
S2292

>  <Name> (878)
Diosmin

>  <Synonyms> (878)
N/A

>  <Target> (878)
Others

>  <Form> (878)
Free Base

>  <CAS> (878)
520-27-4

>  <URL> (878)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Itraconazole.cdx
csChFnd80/11271915322D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (879)
880

>  <Formula> (879)
C35H38Cl2N8O4

>  <MolWeight> (879)
705.63342

>  <Cat> (879)
S2476

>  <Name> (879)
Itraconazole (Sporanox)

>  <Synonyms> (879)
Sporanox

>  <Target> (879)
P450 (e.g. CYP17)

>  <Form> (879)
Free Base

>  <CAS> (879)
84625-61-6

>  <URL> (879)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
PK-1587.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (880)
881

>  <Formula> (880)
C32H41N9O4

>  <MolWeight> (880)
615.72584

>  <Cat> (880)
S2628

>  <Name> (880)
PF-05212384 (PKI-587)

>  <Synonyms> (880)
N/A 

>  <Target> (880)
mTOR, PI3K

>  <Form> (880)
Free Base

>  <CAS> (880)
1197160-78-3

>  <URL> (880)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (881)
882

>  <Formula> (881)
C26H24F4N6O

>  <MolWeight> (881)
512.5019728

>  <Cat> (881)
S2157

>  <Name> (881)
Taladegib (LY2940680)

>  <Synonyms> (881)
N/A

>  <Target> (881)
Hedgehog, Smoothened

>  <Form> (881)
Free Base

>  <CAS> (881)
1258861-20-9

>  <URL> (881)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/11271915322D

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   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 18  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (882)
883

>  <Formula> (882)
C25H19NO3S

>  <MolWeight> (882)
413.48826

>  <Cat> (882)
S2638

>  <Name> (882)
NU7441(KU-57788)

>  <Synonyms> (882)
N/A 

>  <Target> (882)
DNA-PK, PI3K

>  <Form> (882)
Free Base

>  <CAS> (882)
503468-95-9 

>  <URL> (882)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/11271915322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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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
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
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M  END
>  <Mol_ID> (883)
884

>  <Formula> (883)
C15H18BrN7

>  <MolWeight> (883)
376.25432

>  <Cat> (883)
S2735

>  <Name> (883)
MK-8776 (SCH 900776)

>  <Synonyms> (883)
N/A

>  <Target> (883)
CHK

>  <Form> (883)
Free Base

>  <CAS> (883)
891494-63-6

>  <URL> (883)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/11271915322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    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
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
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  8 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
M  END
>  <Mol_ID> (884)
885

>  <Formula> (884)
C25H29Cl3N2

>  <MolWeight> (884)
463.87016

>  <Cat> (884)
S1986

>  <Name> (884)
Meclizine dihydrochloride

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
Dihydrochloride

>  <CAS> (884)
1104-22-9

>  <URL> (884)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/11271915322D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (885)
886

>  <Formula> (885)
C12H20ClN3O

>  <MolWeight> (885)
257.7597

>  <Cat> (885)
S1995

>  <Name> (885)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (885)
N/A 

>  <Target> (885)
DNA/RNA

>  <Form> (885)
Hydrochloride

>  <CAS> (885)
366-70-1

>  <URL> (885)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
CCT137690.cdx
csChFnd80/11271915322D

 36 41  0  0  0  0  0  0  0  0999 V2000
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700874-71-1 

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c-Met 

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http://www.selleckchem.com/products/incb28060.html

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CXCR

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M  END
>  <Mol_ID> (890)
891

>  <Formula> (890)
C15H24N2

>  <MolWeight> (890)
232.36446

>  <Cat> (890)
S2420

>  <Name> (890)
Aloperine

>  <Synonyms> (890)
N/A 

>  <Target> (890)
Others

>  <Form> (890)
Free Base

>  <CAS> (890)
56293-29-9

>  <URL> (890)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (891)
892

>  <Formula> (891)
C17H12N4

>  <MolWeight> (891)
272.30398

>  <Cat> (891)
S2805

>  <Name> (891)
LY364947

>  <Synonyms> (891)
N/A

>  <Target> (891)
TGF-beta/Smad

>  <Form> (891)
Free Base

>  <CAS> (891)
396129-53-6

>  <URL> (891)
http://www.selleckchem.com/products/ly364947.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (892)
893

>  <Formula> (892)
C20H31CaN7O12

>  <MolWeight> (892)
601.57784

>  <Cat> (892)
S1236

>  <Name> (892)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (892)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (892)
Others

>  <Form> (892)
Hydrate

>  <CAS> (892)
6035-45-6

>  <URL> (892)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (893)
894

>  <Formula> (893)
C35H28F3N5O2

>  <MolWeight> (893)
607.6243296

>  <Cat> (893)
S2827

>  <Name> (893)
Torin 1

>  <Synonyms> (893)
N/A 

>  <Target> (893)
mTOR

>  <Form> (893)
Free Base

>  <CAS> (893)
1222998-36-8

>  <URL> (893)
http://www.selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/11271915322D

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>  <Name> (894)
Ibandronate sodium

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N/A 

>  <Target> (894)
Others

>  <Form> (894)
Sodium

>  <CAS> (894)
138926-19-9

>  <URL> (894)
http://www.selleckchem.com/products/ibandronate-sodium.html

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Wnt/beta-catenin

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Free Base

>  <CAS> (895)
1118807-13-8

>  <URL> (895)
https://www.selleckchem.com/products/ky02111.html

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S7093

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IPA-3

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N/A

>  <Target> (896)
PAK

>  <Form> (896)
Free Base

>  <CAS> (896)
42521-82-4

>  <URL> (896)
https://www.selleckchem.com/products/ipa-3.html

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csChFnd80/11271915322D

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HDAC

>  <Form> (897)
Free Base

>  <CAS> (897)
287383-59-9

>  <URL> (897)
https://www.selleckchem.com/products/scriptaid.html

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172889-27-9

>  <URL> (898)
https://www.selleckchem.com/products/pp2.html

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PD168393.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (900)
901

>  <Formula> (900)
C19H24ClN9O

>  <MolWeight> (900)
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>  <Name> (900)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (900)
N/A

>  <Target> (900)
Syk

>  <Form> (900)
Hydrochloride

>  <CAS> (900)
1370261-97-4,1370261-96-3(free base)

>  <URL> (900)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
10058-F4.cdx
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>  <Mol_ID> (901)
902

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C12H11NOS2

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249.35184

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S7153

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10058-F4

>  <Synonyms> (901)
N/A

>  <Target> (901)
c-Myc

>  <Form> (901)
Free Base

>  <CAS> (901)
403811-55-2

>  <URL> (901)
https://www.selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (902)
903

>  <Formula> (902)
C23H31N3O4S2

>  <MolWeight> (902)
477.63994

>  <Cat> (902)
S7155

>  <Name> (902)
Batimastat (BB-94)

>  <Synonyms> (902)
Batimastat

>  <Target> (902)
MMP

>  <Form> (902)
Free Base

>  <CAS> (902)
130370-60-4

>  <URL> (902)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (903)
904

>  <Formula> (903)
C20H28N4O4

>  <MolWeight> (903)
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>  <Name> (903)
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>  <Synonyms> (903)
N/A

>  <Target> (903)
MMP

>  <Form> (903)
Free Base

>  <CAS> (903)
142880-36-2

>  <URL> (903)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
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EPZ004777

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N/A

>  <Target> (904)
Histone Methyltransferase

>  <Form> (904)
Free Base

>  <CAS> (904)
1338466-77-5

>  <URL> (904)
https://www.selleckchem.com/products/epz004777.html

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XL888

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HSP (e.g. HSP90)

>  <Form> (905)
Free Base

>  <CAS> (905)
1149705-71-4

>  <URL> (905)
https://www.selleckchem.com/products/xl888.html

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N/A

>  <Target> (906)
CDK

>  <Form> (906)
HCl

>  <CAS> (906)
920113-03-7

>  <URL> (906)
https://www.selleckchem.com/products/p276-00.html

$$$$
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Src

>  <Form> (907)
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172889-26-8

>  <URL> (907)
http://www.selleckchem.com/products/pp1.html

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>  <Formula> (908)
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>  <Target> (908)
ATM/ATR

>  <Form> (908)
Free Base

>  <CAS> (908)
905973-89-9

>  <URL> (908)
http://www.selleckchem.com/products/cgk-733.html

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>  <Formula> (909)
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>  <MolWeight> (909)
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>  <Cat> (909)
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>  <Name> (909)
Ceritinib (LDK378)

>  <Synonyms> (909)
N/A

>  <Target> (909)
ALK

>  <Form> (909)
Free Base

>  <CAS> (909)
1032900-25-6

>  <URL> (909)
http://www.selleckchem.com/products/ldk378.html

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>  <Mol_ID> (910)
911

>  <Formula> (910)
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>  <Cat> (910)
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>  <Name> (910)
abemaciclib (LY2835219)

>  <Synonyms> (910)
N/A

>  <Target> (910)
CDK

>  <Form> (910)
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>  <CAS> (910)
1231930-82-7

>  <URL> (910)
http://www.selleckchem.com/products/ly2835219.html

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>  <Mol_ID> (911)
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>  <Formula> (911)
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NU6027

>  <Synonyms> (911)
N/A

>  <Target> (911)
CDK

>  <Form> (911)
Free Base

>  <CAS> (911)
220036-08-8

>  <URL> (911)
http://www.selleckchem.com/products/nu6027.html

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N/A

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EGFR

>  <Form> (912)
Free Base

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1375465-09-0

>  <URL> (912)
http://www.selleckchem.com/products/cnx-2006.html

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>  <Formula> (913)
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>  <Cat> (913)
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>  <Name> (913)
GZD824 Dimesylate 

>  <Synonyms> (913)
N/A

>  <Target> (913)
Bcr-Abl

>  <Form> (913)
Mesylate

>  <CAS> (913)
1421783-64-3

>  <URL> (913)
http://www.selleckchem.com/products/gzd824.html

$$$$
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915

>  <Formula> (914)
C16H14N4O2S

>  <MolWeight> (914)
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>  <Cat> (914)
S7195

>  <Name> (914)
RKI-1447

>  <Synonyms> (914)
N/A

>  <Target> (914)
ROCK

>  <Form> (914)
Free Base

>  <CAS> (914)
1342278-01-6

>  <URL> (914)
http://www.selleckchem.com/products/rki-1447.html

$$$$
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    1.2124    6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9341    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (921)
922

>  <Formula> (921)
C18H22N2O

>  <MolWeight> (921)
282.38008

>  <Cat> (921)
S7111

>  <Name> (921)
NLG919

>  <Synonyms> (921)
N/A

>  <Target> (921)
IDO

>  <Form> (921)
Free Base

>  <CAS> (921)
1402836-58-1

>  <URL> (921)
http://www.selleckchem.com/products/nlg919.html

$$$$
Sodium ascorbate.cdx
csChFnd80/11271915322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
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  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (922)
923

>  <Formula> (922)
C6H10NaO6

>  <MolWeight> (922)
201.12977

>  <Cat> (922)
S4245

>  <Name> (922)
Sodium ascorbate

>  <Synonyms> (922)
N/A

>  <Target> (922)
Vitamin

>  <Form> (922)
Sodium Salt

>  <CAS> (922)
134-03-2

>  <URL> (922)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/11271915322D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (923)
924

>  <Formula> (923)
CH2Cl2Na2O6P2

>  <MolWeight> (923)
288.856042

>  <Cat> (923)
S4108

>  <Name> (923)
Clodronate Disodium

>  <Synonyms> (923)
N/A

>  <Target> (923)
Others

>  <Form> (923)
Disodium salt

>  <CAS> (923)
22560-50-5, 10596-23-3(free base)

>  <URL> (923)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/11271915322D

 26 29  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
    0.0000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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
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 18 13  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (924)
925

>  <Formula> (924)
C22H20N4

>  <MolWeight> (924)
340.421

>  <Cat> (924)
S7199

>  <Name> (924)
DBeQ

>  <Synonyms> (924)
N/A

>  <Target> (924)
p97

>  <Form> (924)
Free Base

>  <CAS> (924)
177355-84-9

>  <URL> (924)
http://www.selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/11271915322D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.7475    8.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475   10.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    7.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3931    6.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0080    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.8099    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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  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
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 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
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 29 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (925)
926

>  <Formula> (925)
C25H34N6O3S

>  <MolWeight> (925)
498.64086

>  <Cat> (925)
S7010

>  <Name> (925)
GDC-0152

>  <Synonyms> (925)
N/A

>  <Target> (925)
IAP

>  <Form> (925)
Free Base

>  <CAS> (925)
873652-48-3

>  <URL> (925)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/11271915322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 15 18  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (926)
927

>  <Formula> (926)
C15H27N5O5

>  <MolWeight> (926)
357.40538

>  <Cat> (926)
S7379

>  <Name> (926)
E-64

>  <Synonyms> (926)
N/A

>  <Target> (926)
Cysteine Protease

>  <Form> (926)
Free Base

>  <CAS> (926)
66701-25-5

>  <URL> (926)
http://www.selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5353    4.6838    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (927)
928

>  <Formula> (927)
C17H13N3O7

>  <MolWeight> (927)
371.30102

>  <Cat> (927)
S7129

>  <Name> (927)
PYR-41

>  <Synonyms> (927)
N/A

>  <Target> (927)
E1 Activating

>  <Form> (927)
Free Base

>  <CAS> (927)
418805-02-4

>  <URL> (927)
http://www.selleckchem.com/products/pyr-41.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/11271915322D

 38 38  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
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  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 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
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (928)
929

>  <Formula> (928)
C36H60O2

>  <MolWeight> (928)
524.8604

>  <Cat> (928)
S4126

>  <Name> (928)
Vitamin A Palmitate

>  <Synonyms> (928)
N/A

>  <Target> (928)
Others

>  <Form> (928)
Free Base

>  <CAS> (928)
79-81-2 

>  <URL> (928)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Bromosporine.cdx
csChFnd80/11271915322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
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   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
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 21 16  2  0  0  0  0
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 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (929)
930

>  <Formula> (929)
C17H20N6O4S

>  <MolWeight> (929)
404.4435

>  <Cat> (929)
S7233

>  <Name> (929)
Bromosporine

>  <Synonyms> (929)
N/A

>  <Target> (929)
Epigenetic Reader Domain

>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/bromosporine.html

$$$$
NSC 405020.cdx
csChFnd80/11271915322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (930)
931

>  <Formula> (930)
C12H15Cl2NO

>  <MolWeight> (930)
260.1596

>  <Cat> (930)
S8072

>  <Name> (930)
NSC 405020

>  <Synonyms> (930)
STK029746

>  <Target> (930)
MMP

>  <Form> (930)
Free Base

>  <CAS> (930)
2044451

>  <URL> (930)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
192441-08-0.cdx
csChFnd80/11271915322D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (931)
932

>  <Formula> (931)
C10H8BrN5OS

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>  <Cat> (931)
S8056

>  <Name> (931)
Lomeguatrib

>  <Synonyms> (931)
PaTrin-2

>  <Target> (931)
DNA Methyltransferase

>  <Form> (931)
Free Base

>  <CAS> (931)
192441-08-0

>  <URL> (931)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
NSC319726.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (932)
933

>  <Formula> (932)
C11H14N4S

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234.32066

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S7149

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NSC319726

>  <Synonyms> (932)
N/A

>  <Target> (932)
p53

>  <Form> (932)
Free Base

>  <CAS> (932)
71555-25-4

>  <URL> (932)
http://www.selleckchem.com/products/nsc319726.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (933)
934

>  <Formula> (933)
C21H43N5O15S

>  <MolWeight> (933)
637.65562

>  <Cat> (933)
S4254

>  <Name> (933)
Apramycin Sulfate

>  <Synonyms> (933)
N/A

>  <Target> (933)
Antifection

>  <Form> (933)
Sulfate

>  <CAS> (933)
65710-07-8

>  <URL> (933)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (934)
935

>  <Formula> (934)
C32H37N5O3

>  <MolWeight> (934)
539.66788

>  <Cat> (934)
S7004

>  <Name> (934)
EPZ005687

>  <Synonyms> (934)
N/A

>  <Target> (934)
Histone Methyltransferase

>  <Form> (934)
Free Base

>  <CAS> (934)
1396772-26-1

>  <URL> (934)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (935)
936

>  <Formula> (935)
C25H32F3N7O2

>  <MolWeight> (935)
519.5624896

>  <Cat> (935)
S7040

>  <Name> (935)
AZD3514

>  <Synonyms> (935)
N/A

>  <Target> (935)
Androgen Receptor

>  <Form> (935)
Free Base

>  <CAS> (935)
1240299-33-5

>  <URL> (935)
http://www.selleckchem.com/products/azd3514.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (936)
937

>  <Formula> (936)
C15H11ClN2OS

>  <MolWeight> (936)
302.77864

>  <Cat> (936)
S7176

>  <Name> (936)
SKI II

>  <Synonyms> (936)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (936)
S1P Receptor

>  <Form> (936)
Free Base

>  <CAS> (936)
312636-16-1

>  <URL> (936)
http://www.selleckchem.com/products/ski-ii.html

$$$$
purmorphamine.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (937)
938

>  <Formula> (937)
C31H32N6O2

>  <MolWeight> (937)
520.62478

>  <Cat> (937)
S3042

>  <Name> (937)
Purmorphamine

>  <Synonyms> (937)
N/A

>  <Target> (937)
Hedgehog/Smoothened

>  <Form> (937)
Free Base

>  <CAS> (937)
483367-10-8

>  <URL> (937)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (938)
939

>  <Formula> (938)
C17H15BrF2N4O3

>  <MolWeight> (938)
441.2268064

>  <Cat> (938)
S7007

>  <Name> (938)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (938)
N/A

>  <Target> (938)
MEK

>  <Form> (938)
Free Base

>  <CAS> (938)
606143-89-9

>  <URL> (938)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/11271915322D

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Free Base

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20350-15-6

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http://www.selleckchem.com/products/brefeldin-a.html

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Free Base

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895158-95-9

>  <URL> (941)
http://www.selleckchem.com/products/sc144.html

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TIC10 analogue

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Akt

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41276-02-2

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M  END
>  <Mol_ID> (943)
944

>  <Formula> (943)
C22H22ClN5O2

>  <MolWeight> (943)
423.89538

>  <Cat> (943)
S7189

>  <Name> (943)
I-BET-762

>  <Synonyms> (943)
GSK525762, GSK525762A

>  <Target> (943)
Epigenetic Reader Domain

>  <Form> (943)
Free Base

>  <CAS> (943)
1260907-17-2

>  <URL> (943)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (944)
945

>  <Formula> (944)
C16H10BrN3O2

>  <MolWeight> (944)
356.1735

>  <Cat> (944)
S7198

>  <Name> (944)
BIO

>  <Synonyms> (944)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (944)
GSK-3

>  <Form> (944)
Free Base

>  <CAS> (944)
667463-62-9

>  <URL> (944)
http://www.selleckchem.com/products/bio.html

$$$$
>  <Mol_ID> (945)
946

>  <Cat> (945)
S7204

>  <Name> (945)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (945)
N/A

>  <Target> (945)
Microtubule Associated

>  <Form> (945)
Disodium salt

>  <CAS> (945)
168555-66-6

>  <URL> (945)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (946)
947

>  <Formula> (946)
C9H16N2O4S

>  <MolWeight> (946)
248.29934

>  <Cat> (946)
S7213

>  <Name> (946)
Thiamet G 

>  <Synonyms> (946)
N/A

>  <Target> (946)
Others

>  <Form> (946)
Free Base

>  <CAS> (946)
1009816-48-1

>  <URL> (946)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/11271915322D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (947)
948

>  <Formula> (947)
C17H13N5

>  <MolWeight> (947)
287.31862

>  <Cat> (947)
S7223

>  <Name> (947)
RepSox

>  <Synonyms> (947)
E-616452, SJN 2511

>  <Target> (947)
TGF-beta/Smad

>  <Form> (947)
Free Base

>  <CAS> (947)
446859-33-2

>  <URL> (947)
http://www.selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/11271915322D

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949

>  <Formula> (948)
C21H19FN4O

>  <MolWeight> (948)
362.4001632

>  <Cat> (948)
S7229

>  <Name> (948)
RGFP966

>  <Synonyms> (948)
N/A

>  <Target> (948)
HDAC

>  <Form> (948)
Free Base

>  <CAS> (948)
1396841-57-8

>  <URL> (948)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/11271915322D

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950

>  <Formula> (949)
C15H22N2O2

>  <MolWeight> (949)
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>  <Cat> (949)
S7243

>  <Name> (949)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (949)
N/A

>  <Target> (949)
Ferroptosis

>  <Form> (949)
Free Base

>  <CAS> (949)
347174-05-4

>  <URL> (949)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/11271915322D

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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (950)
951

>  <Formula> (950)
C15H14O3

>  <MolWeight> (950)
242.26986

>  <Cat> (950)
S7261

>  <Name> (950)
Beta-Lapachone

>  <Synonyms> (950)
¦Â-Lapachone, ARQ-501

>  <Target> (950)
Topoisomerase

>  <Form> (950)
Free Base

>  <CAS> (950)
4707-32-8

>  <URL> (950)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/11271915322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (951)
952

>  <Formula> (951)
C12H11N3O

>  <MolWeight> (951)
213.23524

>  <Cat> (951)
S8076

>  <Name> (951)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (951)
N/A

>  <Target> (951)
Dehydrogenase

>  <Form> (951)
Free Base

>  <CAS> (951)
91396-88-2

>  <URL> (951)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/11271915322D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  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 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (952)
953

>  <Formula> (952)
C28H40BrN7O4

>  <MolWeight> (952)
618.5657

>  <Cat> (952)
S7079

>  <Name> (952)
SGC 0946

>  <Synonyms> (952)
N/A

>  <Target> (952)
Histone Methyltransferase

>  <Form> (952)
Free Base

>  <URL> (952)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/11271915322D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (953)
954

>  <Formula> (953)
C30H31ClN4O4

>  <MolWeight> (953)
547.04454

>  <Cat> (953)
S7242

>  <Name> (953)
Erastin

>  <Synonyms> (953)
N/A

>  <Target> (953)
Ferroptosis

>  <Form> (953)
Free Base

>  <CAS> (953)
571203-78-6

>  <URL> (953)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/11271915322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (954)
955

>  <Formula> (954)
C14H11Cl3N2O3

>  <MolWeight> (954)
361.60774

>  <Cat> (954)
S8077

>  <Name> (954)
RI-1

>  <Synonyms> (954)
RAD51 inhibitor 1

>  <Target> (954)
Others

>  <Form> (954)
Free Base

>  <CAS> (954)
415713-60-9

>  <URL> (954)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (955)
956

>  <Formula> (955)
C26H27N5O5S2

>  <MolWeight> (955)
553.65308

>  <Cat> (955)
S7207

>  <Name> (955)
Ro 31-8220 Mesylate

>  <Synonyms> (955)
Bisindolylmaleimide IX Mesylate

>  <Target> (955)
PKC

>  <Form> (955)
Mesylate

>  <CAS> (955)
138489-18-6

>  <URL> (955)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
SGI-1027.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (956)
957

>  <Formula> (956)
C27H23N7O

>  <MolWeight> (956)
461.51782

>  <Cat> (956)
S7276

>  <Name> (956)
SGI-1027

>  <Synonyms> (956)
DNA Methyltransferase Inhibitor II

>  <Target> (956)
DNA Methyltransferase

>  <Form> (956)
Free Base

>  <CAS> (956)
1020149-73-8

>  <URL> (956)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (957)
958

>  <Formula> (957)
C18H18F3N3O

>  <MolWeight> (957)
349.3502296

>  <Cat> (957)
S7270

>  <Name> (957)
SRPIN340

>  <Synonyms> (957)
N/A

>  <Target> (957)
Others

>  <Form> (957)
Free Base

>  <CAS> (957)
218156-96-8

>  <URL> (957)
http://www.selleckchem.com/products/srpin340.html

$$$$
XL388.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (958)
959

>  <Formula> (958)
C23H22FN3O4S

>  <MolWeight> (958)
455.5018832

>  <Cat> (958)
S7035

>  <Name> (958)
XL388

>  <Synonyms> (958)
N/A

>  <Target> (958)
mTOR

>  <Form> (958)
Free Base

>  <CAS> (958)
1251156-08-7

>  <URL> (958)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (959)
960

>  <Formula> (959)
C27H28F3N7O3

>  <MolWeight> (959)
555.5515296

>  <Cat> (959)
S7284

>  <Name> (959)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (959)
CNX-419, AVL-301

>  <Target> (959)
EGFR

>  <Form> (959)
Free Base

>  <CAS> (959)
1374640-70-6

>  <URL> (959)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (960)
961

>  <Formula> (960)
C24H27Cl2N5O

>  <MolWeight> (960)
472.41008

>  <Cat> (960)
S7306

>  <Name> (960)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (960)
BML-275,Compound C

>  <Target> (960)
AMPK

>  <Form> (960)
Dihydrochloride

>  <CAS> (960)
1219168-18-9

>  <URL> (960)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/11271915322D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (961)
962

>  <Formula> (961)
C25H30N6O

>  <MolWeight> (961)
430.5453

>  <Cat> (961)
S7319

>  <Name> (961)
EHop-016

>  <Synonyms> (961)
N/A

>  <Target> (961)
Rac

>  <Form> (961)
Free Base

>  <CAS> (961)
1380432-32-5

>  <URL> (961)
http://www.selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/11271915322D

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1333151-73-7

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1421919-75-6

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aminacrine.cdx
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Free Base

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90-45-9

>  <URL> (964)
http://www.selleckchem.com/products/9-aminoacridine.html

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130-61-0

>  <URL> (965)
http://selleckchem.com/products/thioridazine-hydrochloride.html

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I¦ÊB/IKK

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445430-58-0

>  <URL> (966)
http://www.selleckchem.com/products/bms-345541.html

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>  <Target> (967)
Hedgehog/Smoothened

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Free Base

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1059734-66-5

>  <URL> (967)
http://www.selleckchem.com/products/bms-833923.html

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>  <Formula> (968)
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Tazemetostat (EPZ-6438)

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E7438

>  <Target> (968)
Histone Methyltransferase

>  <Form> (968)
Free Base

>  <CAS> (968)
1403254-99-8

>  <URL> (968)
http://www.selleckchem.com/products/epz-6438.html

$$$$
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RVX-208(RVX-000222)

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RVX-000222

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Epigenetic Reader Domain

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Free Base

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1044870-39-4

>  <URL> (969)
http://www.selleckchem.com/products/rvx-208.html

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>  <Mol_ID> (970)
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>  <Formula> (970)
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>  <Name> (970)
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>  <Target> (970)
JAK

>  <Form> (970)
Free Base

>  <CAS> (970)
945755-56-6

>  <URL> (970)
http://www.selleckchem.com/products/xl019.html

$$$$
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Caspase

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519055-62-0

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UNC1999

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N/A

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Histone Methyltransferase

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Free Base

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1431612-23-5

>  <URL> (973)
http://www.selleckchem.com/products/unc1999.html

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DYRK

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Free Base

>  <URL> (979)
http://www.selleckchem.com/products/az191.html

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>  <Cat> (980)
S7265

>  <Name> (980)
MM-102

>  <Synonyms> (980)
HMTase Inhibitor IX

>  <Target> (980)
Histone Methyltransferase

>  <Form> (980)
Free Base

>  <CAS> (980)
1417329-24-8

>  <URL> (980)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/11271915322D

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982

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C28H32N4O3

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Pacritinib (SB1518)

>  <Synonyms> (981)
N/A

>  <Target> (981)
JAK

>  <Form> (981)
Free Base

>  <CAS> (981)
937272-79-2

>  <URL> (981)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
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NF-¦ÊB

>  <Form> (982)
Free Base

>  <CAS> (982)
749886-87-1

>  <URL> (982)
http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/11271915322D

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>  <Formula> (983)
C21H16ClF3N4O3

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464.8249496

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S7397

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Sorafenib

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BAY 43-9006

>  <Target> (983)
Raf

>  <Form> (983)
Free Base

>  <CAS> (983)
284461-73-0

>  <URL> (983)
http://www.selleckchem.com/products/sorafenib.html

$$$$
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csChFnd80/11271915322D

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985

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RG2833 (RGFP109)

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N/A

>  <Target> (984)
HDAC

>  <Form> (984)
Free Base

>  <CAS> (984)
1215493-56-3

>  <URL> (984)
http://www.selleckchem.com/products/rg2833-rgfp109.html

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PF-562271.cdx
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>  <Mol_ID> (985)
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>  <Formula> (985)
C21H21ClF3N7O3S

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543.9497496

>  <Cat> (985)
S7357

>  <Name> (985)
PF-562271 HCl

>  <Synonyms> (985)
N/A

>  <Target> (985)
FAK

>  <Form> (985)
Hydrochloride

>  <URL> (985)
http://www.selleckchem.com/products/pf-562271-hcl.html

$$$$
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csChFnd80/11271915322D

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987

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C25H23N3O4S

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STF-118804

>  <Synonyms> (986)
N/A

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NAMPT

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Free Base

>  <CAS> (986)
894187-61-2

>  <URL> (986)
http://www.selleckchem.com/products/stf-118804.html

$$$$
WZ4003.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (987)
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>  <Formula> (987)
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N/A

>  <Target> (987)
AMPK

>  <Form> (987)
Free Base

>  <CAS> (987)
1214265-58-3

>  <URL> (987)
http://www.selleckchem.com/products/wz4003.html

$$$$
ID-8.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (988)
989

>  <Formula> (988)
C16H14N2O4

>  <MolWeight> (988)
298.29336

>  <Cat> (988)
S7327

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ID-8

>  <Synonyms> (988)
N/A

>  <Target> (988)
DYRK

>  <Form> (988)
Free Base

>  <CAS> (988)
147591-46-6

>  <URL> (988)
http://www.selleckchem.com/products/id-8.html

$$$$
KPT-330.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (989)
990

>  <Formula> (989)
C17H11F6N7O

>  <MolWeight> (989)
443.3059592

>  <Cat> (989)
S7252

>  <Name> (989)
Selinexor (KPT-330)

>  <Synonyms> (989)
N/A

>  <Target> (989)
CRM1

>  <Form> (989)
Free Base

>  <CAS> (989)
1393477-72-9

>  <URL> (989)
http://www.selleckchem.com/products/kpt-330.html

$$$$
NMS-873.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (990)
991

>  <Formula> (990)
C27H28N4O3S2

>  <MolWeight> (990)
520.66622

>  <Cat> (990)
S7285

>  <Name> (990)
NMS-873

>  <Synonyms> (990)
N/A

>  <Target> (990)
p97

>  <Form> (990)
Free Base

>  <CAS> (990)
1418013-75-8

>  <URL> (990)
http://www.selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (991)
992

>  <Formula> (991)
C17H16O4

>  <MolWeight> (991)
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>  <Cat> (991)
S7414

>  <Name> (991)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (991)
CAPE, Phenylethyl Caffeate

>  <Target> (991)
NF-¦ÊB

>  <Form> (991)
Free Base

>  <CAS> (991)
104594-70-9

>  <URL> (991)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/11271915322D

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993

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C29H40N8O3S

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N/A

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ALK

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Free Base

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1097917-15-1

>  <URL> (992)
http://www.selleckchem.com/products/asp3026.html

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LGK-974.cdx
csChFnd80/11271915322D

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LGK-974

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N/A

>  <Target> (993)
Wnt/beta-catenin

>  <Form> (993)
Free Base

>  <CAS> (993)
1243244-14-5

>  <URL> (993)
http://www.selleckchem.com/products/lgk-974.html

$$$$
AZ20.cdx
csChFnd80/11271915322D

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995

>  <Formula> (994)
C21H24N4O3S

>  <MolWeight> (994)
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>  <Cat> (994)
S7050

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>  <Synonyms> (994)
N/A

>  <Target> (994)
ATM/ATR

>  <Form> (994)
Free Base

>  <CAS> (994)
1233339-22-4

>  <URL> (994)
http://www.selleckchem.com/products/az20.html

$$$$
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csChFnd80/11271915322D

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1427782-89-5

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1314241-44-5

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http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
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LDN193189 HCl

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N/A

>  <Target> (1,014)
TGF-beta/Smad

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Hydrochloride

>  <CAS> (1,014)
1062368-62-0

>  <URL> (1,014)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
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VEGFR

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1225451-84-2

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http://www.selleckchem.com/products/sklb1002.html

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940289-57-6

>  <URL> (1,021)
http://www.selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/11271915322D

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>  <Name> (1,022)
Entospletinib (GS-9973)

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Syk

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
1229208-44-9

>  <URL> (1,022)
http://www.selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/11271915322D

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1024

>  <Formula> (1,023)
C17H22Cl2N2O3S

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S7333

>  <Name> (1,023)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Rho

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
No

>  <URL> (1,023)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/11271915322D

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C24H20N4O

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380.4418

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DMH1

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N/A

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TGF-beta/Smad

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
1206711-16-1

>  <URL> (1,024)
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$$$$
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>  <Name> (1,025)
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>  <Synonyms> (1,025)
BMP Inhibitor III

>  <Target> (1,025)
TGF-beta/Smad

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
1432597-26-6

>  <URL> (1,025)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
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csChFnd80/11271915322D

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226929-39-1

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1253584-84-7

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http://www.selleckchem.com/products/nms-e973.html

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Histone Acetyltransferase

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328968-36-1

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1415800-43-9

>  <URL> (1,032)
http://www.selleckchem.com/products/nuc1215.html

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1421373-65-0

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1415562-82-1

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1204144-28-4

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INH1.cdx
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313553-47-8

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1217022-63-3

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M  END
>  <Mol_ID> (1,051)
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>  <Formula> (1,051)
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>  <MolWeight> (1,051)
498.401

>  <Cat> (1,051)
S7041

>  <Name> (1,051)
CX-6258 HCl

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
Pim

>  <Form> (1,051)
Hydrochloride

>  <CAS> (1,051)
1353859-00-3

>  <URL> (1,051)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
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>  <Mol_ID> (1,052)
1053

>  <Formula> (1,052)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,052)
581.4749696

>  <Cat> (1,052)
S7482

>  <Name> (1,052)
EHT 1864 2HCl

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Rho

>  <Form> (1,052)
Dihydrochloride

>  <CAS> (1,052)
754240-09-0

>  <URL> (1,052)
http://www.selleckchem.com/products/eht-1864.html

$$$$
LDC000067.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,053)
1054

>  <Formula> (1,053)
C18H18N4O3S

>  <MolWeight> (1,053)
370.42552

>  <Cat> (1,053)
S7461

>  <Name> (1,053)
LDC000067

>  <Synonyms> (1,053)
LDC067

>  <Target> (1,053)
CDK

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
1073485-20-7

>  <URL> (1,053)
http://www.selleckchem.com/products/ldc000067.html

$$$$
XMD8-92.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,054)
1055

>  <Formula> (1,054)
C26H30N6O3

>  <MolWeight> (1,054)
474.5548

>  <Cat> (1,054)
S7525

>  <Name> (1,054)
XMD8-92

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
ERK

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
1234480-50-2

>  <URL> (1,054)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,055)
1056

>  <Formula> (1,055)
C22H18N4O2S3

>  <MolWeight> (1,055)
466.59892

>  <Cat> (1,055)
S7085

>  <Name> (1,055)
IWP-2

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Wnt/beta-catenin

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
686770-61-6

>  <URL> (1,055)
http://www.selleckchem.com/products/iwp-2.html

$$$$
INH6.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,056)
1057

>  <Formula> (1,056)
C19H18N2OS

>  <MolWeight> (1,056)
322.42402

>  <Cat> (1,056)
S7494

>  <Name> (1,056)
INH6

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Microtubule Associated

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
1001753-24-7

>  <URL> (1,056)
http://www.selleckchem.com/products/inh6.html

$$$$
PI-1840.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,057)
1058

>  <Formula> (1,057)
C22H26N4O3

>  <MolWeight> (1,057)
394.46684

>  <Cat> (1,057)
S7462

>  <Name> (1,057)
PI-1840

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Proteasome

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
1401223-22-0

>  <URL> (1,057)
http://www.selleckchem.com/products/pi-1840.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,058)
1059

>  <Formula> (1,058)
C19H17Cl3N4O3

>  <MolWeight> (1,058)
455.72228

>  <Cat> (1,058)
S7429

>  <Name> (1,058)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
MALT

>  <Form> (1,058)
Free Base

>  <CAS> (1,058)
1047953-91-2

>  <URL> (1,058)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/11271915322D

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csChFnd80/11271915322D

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Bcr-Abl

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260415-63-2

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HIF

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1227158-85-1

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292605-14-2

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K-Ras(G12C) inhibitor 9

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Rho

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1469337-91-4

>  <URL> (1,072)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

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STAT

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>  <CAS> (1,073)
1456632-40-8

>  <URL> (1,073)
http://www.selleckchem.com/products/sh-4-54.html

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>  <CAS> (1,074)
837422-57-8

>  <URL> (1,074)
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M  END
>  <Mol_ID> (1,075)
1076

>  <Formula> (1,075)
C23H34N3Na2O10P

>  <MolWeight> (1,075)
589.483461

>  <Cat> (1,075)
S7382

>  <Name> (1,075)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Others

>  <Form> (1,075)
Disodium Salt

>  <CAS> (1,075)
164204-38-0

>  <URL> (1,075)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,076)
1077

>  <Formula> (1,076)
C19H17NO3

>  <MolWeight> (1,076)
307.34318

>  <Cat> (1,076)
S7310

>  <Name> (1,076)
SF1670 (PTEN inhibitor)

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
PTEN

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
345630-40-2

>  <URL> (1,076)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,077)
1078

>  <Formula> (1,077)
C22H20FN3O2

>  <MolWeight> (1,077)
377.4115032

>  <Cat> (1,077)
S7566

>  <Name> (1,077)
IM-12

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
GSK-3

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
1129669-05-1

>  <URL> (1,077)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,078)
1079

>  <Formula> (1,078)
C40H37N5O

>  <MolWeight> (1,078)
603.75468

>  <Cat> (1,078)
S7224

>  <Name> (1,078)
Deltarasin

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
PDE

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
1440898-61-2

>  <URL> (1,078)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/11271915322D

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HSP (e.g. HSP90)

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934343-74-5

>  <URL> (1,079)
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N/A

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HDAC

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Free Base

>  <CAS> (1,080)
1477949-42-0

>  <URL> (1,080)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

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6H05.cdx
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Rho

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>  <CAS> (1,081)
No

>  <URL> (1,081)
http://www.selleckchem.com/products/6h05.html

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M  END
>  <Mol_ID> (1,083)
1084

>  <Formula> (1,083)
C28H24Cl2FN5O2

>  <MolWeight> (1,083)
552.4268632

>  <Cat> (1,083)
S7355

>  <Name> (1,083)
ARQ 621

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Kinesin

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
1095253-39-6

>  <URL> (1,083)
http://www.selleckchem.com/products/arq-621.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,084)
1085

>  <Formula> (1,084)
C42H40N2O8

>  <MolWeight> (1,084)
700.7756

>  <Cat> (1,084)
S8061

>  <Name> (1,084)
Sabutoclax

>  <Synonyms> (1,084)
BI-97C1

>  <Target> (1,084)
Bcl-2

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
1228108-65-3

>  <URL> (1,084)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
INCB024360.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,085)
1086

>  <Formula> (1,085)
C9H7ClFN5O2

>  <MolWeight> (1,085)
271.6355832

>  <Cat> (1,085)
S7587

>  <Name> (1,085)
INCB024360 analogue

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
IDO

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
914471-09-3

>  <URL> (1,085)
http://www.selleckchem.com/products/incb024360.html

$$$$
filgotinib.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,086)
1087

>  <Formula> (1,086)
C21H23N5O3S

>  <MolWeight> (1,086)
425.50402

>  <Cat> (1,086)
S7605

>  <Name> (1,086)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
JAK

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
1206161-97-8

>  <URL> (1,086)
http://www.selleckchem.com/products/filgotinib.html

$$$$
LCL161.cdx
csChFnd80/11271915322D

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   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   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
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  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 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 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 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 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
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,087)
1088

>  <Formula> (1,087)
C26H33FN4O3S

>  <MolWeight> (1,087)
500.6286232

>  <Cat> (1,087)
S7009

>  <Name> (1,087)
LCL161

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
IAP

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
1005342-46-0

>  <URL> (1,087)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/11271915322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1089

>  <Formula> (1,088)
C15H17ClIN3O3

>  <MolWeight> (1,088)
449.67125

>  <Cat> (1,088)
S7331

>  <Name> (1,088)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
Rho

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
1469337-95-8

>  <URL> (1,088)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/11271915322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1090

>  <Formula> (1,089)
C20H17F3N2O4

>  <MolWeight> (1,089)
406.3551896

>  <Cat> (1,089)
S7617

>  <Name> (1,089)
Tasquinimod

>  <Synonyms> (1,089)
ABR-215050

>  <Target> (1,089)
HDAC

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
254964-60-8

>  <URL> (1,089)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/11271915322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1091

>  <Formula> (1,090)
C22H36O3

>  <MolWeight> (1,090)
348.51944

>  <Cat> (1,090)
S7582

>  <Name> (1,090)
Anacardic Acid

>  <Synonyms> (1,090)
6-pentadecylsalicylic Acid

>  <Target> (1,090)
Histone Acetyltransferase

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
16611-84-0

>  <URL> (1,090)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/11271915322D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445    4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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Trk receptor

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1033769-28-6

>  <URL> (1,091)
http://www.selleckchem.com/products/gnf-5837.html

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Calpain inhibitor-1

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Cysteine Protease

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Oxalate

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110044-82-1

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http://www.selleckchem.com/products/mg-101-alln.html

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FGFR

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1254473-64-7

>  <URL> (1,093)
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Bcl-2

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518303-20-3

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Histone Methyltransferase

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>  <CAS> (1,095)
1271738-59-0

>  <URL> (1,095)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

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>  <CAS> (1,096)
890842-28-1

>  <URL> (1,096)
http://www.selleckchem.com/products/gsk650394.html

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FLT3

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>  <CAS> (1,097)
1457983-28-6

>  <URL> (1,097)
http://www.selleckchem.com/products/g-749.html

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Nedaplatin.cdx
csChFnd80/11271915322D
CFW_RXN
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$$$$
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521937-07-5

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Histone Methyltransferase

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1271738-62-5

>  <URL> (1,109)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

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JNK

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no

>  <URL> (1,110)
http://www.selleckchem.com/products/dtp3.html

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Histone Demethylase

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1423715-09-6

>  <URL> (1,111)
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1300031-52-0

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ML141

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Rho

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>  <CAS> (1,113)
71203-35-5

>  <URL> (1,113)
http://www.selleckchem.com/products/ml141.html

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BRD4770.cdx
csChFnd80/11271915322D

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C25H23N3O3

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BRD4770

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Histone Methyltransferase

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
1374601-40-7

>  <URL> (1,114)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,115)
1116

>  <Formula> (1,115)
C13H20Cl4N2O3

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S7612

>  <Name> (1,115)
PX-478 2HCl

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
HIF

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Dihydrochlorid

>  <CAS> (1,115)
685898-44-6

>  <URL> (1,115)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/11271915322D

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C22H22O8

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AXL1717

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IGF-1R

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Free Base

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477-47-4

>  <URL> (1,116)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
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1037184-44-3

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656820-32-5

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HDAC

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1045792-66-2

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377090-84-1

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Piperlongumine.cdx
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Akt

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1056901-62-2

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csChFnd80/11271915322D

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1418033-25-6

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http://www.selleckchem.com/products/lmk-235.html

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DNA/RNA Synthesis

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Free Base

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896705-16-1

>  <URL> (1,124)
http://www.selleckchem.com/products/bmh-21.html

$$$$
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SR-2156

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FAK

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1061353-68-1

>  <URL> (1,125)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/11271915322D

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C20H21F3N8O3S

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>  <Name> (1,126)
Defactinib (VS-6063, PF-04554878)

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FAK

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>  <URL> (1,126)
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$$$$
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M  END
>  <Mol_ID> (1,139)
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>  <Formula> (1,139)
C22H30ClN3O3S2

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484.0749

>  <Cat> (1,139)
S7465

>  <Name> (1,139)
FTI 277 HCl

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
Transferase

>  <Form> (1,139)
hydrochloride salt

>  <CAS> (1,139)
180977-34-8

>  <URL> (1,139)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,140)
1141

>  <Formula> (1,140)
C24H28Cl2N2O4

>  <MolWeight> (1,140)
479.39612

>  <Cat> (1,140)
S7720

>  <Name> (1,140)
SBE 13 HCl

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
PLK

>  <Form> (1,140)
Hydrochloride

>  <CAS> (1,140)
1052532-15-6

>  <URL> (1,140)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Salirasib.cdx
csChFnd80/11271915322D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,141)
1142

>  <Formula> (1,141)
C22H30O2S

>  <MolWeight> (1,141)
358.5374

>  <Cat> (1,141)
S7684

>  <Name> (1,141)
Salirasib

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Rho

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
162520-00-5

>  <URL> (1,141)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,142)
1143

>  <Formula> (1,142)
C17H10ClFN6

>  <MolWeight> (1,142)
352.7529032

>  <Cat> (1,142)
S7624

>  <Name> (1,142)
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>  <Synonyms> (1,142)
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>  <Target> (1,142)
TGF-beta/Smad

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
627536-09-8

>  <URL> (1,142)
http://www.selleckchem.com/products/sd-208.html

$$$$
Indoximod.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,143)
1144

>  <Formula> (1,143)
C12H14N2O2

>  <MolWeight> (1,143)
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>  <Cat> (1,143)
S7756

>  <Name> (1,143)
Indoximod (NLG-8189)

>  <Synonyms> (1,143)
1-Methyl-D-tryptophan

>  <Target> (1,143)
IDO

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
110117-83-4

>  <URL> (1,143)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

$$$$
CCG-1423.cdx
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1361030-48-9

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M  END
>  <Mol_ID> (1,151)
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>  <Cat> (1,151)
S7570

>  <Name> (1,151)
UNC0379

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Histone Methyltransferase

>  <Form> (1,151)
Free Base

>  <CAS> (1,151)
1620401-82-2

>  <URL> (1,151)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,152)
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>  <Formula> (1,152)
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>  <Cat> (1,152)
S7574

>  <Name> (1,152)
GSK-LSD1 2HCl

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
Histone Demethylase

>  <Form> (1,152)
Dihydrochloride

>  <CAS> (1,152)
1431368-48-7

>  <URL> (1,152)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,153)
1154

>  <Formula> (1,153)
C31H38N6O2

>  <MolWeight> (1,153)
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>  <Cat> (1,153)
S7061

>  <Name> (1,153)
GSK126

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Histone Methyltransferase

>  <Form> (1,153)
Free Base

>  <CAS> (1,153)
1346574-57-9

>  <URL> (1,153)
http://www.selleckchem.com/products/gsk126.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,154)
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>  <Formula> (1,154)
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>  <MolWeight> (1,154)
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>  <Cat> (1,154)
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>  <Name> (1,154)
Docetaxel Trihydrate

>  <Synonyms> (1,154)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,154)
Microtubule Associated

>  <Form> (1,154)
Trihydrate

>  <CAS> (1,154)
148408-66-6

>  <URL> (1,154)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/11271915322D

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Pemetrexed Disodium Hydrate

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LY-231514 Disodium Hydrate

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DHFR

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Disodium Hydrate

>  <CAS> (1,155)
357166-30-4

>  <URL> (1,155)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
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csChFnd80/11271915322D

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S7748

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EPZ015666

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N/A

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Histone Methyltransferase

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Free Base

>  <CAS> (1,156)
1616391-65-1

>  <URL> (1,156)
http://www.selleckchem.com/products/epz015666.html

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>  <Formula> (1,157)
C22H28ClN7O3S

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S7782

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Dasatinib Monohydrate

>  <Synonyms> (1,157)
BMS-354825 Monohydrate

>  <Target> (1,157)
Src

>  <Form> (1,157)
Monohydrate

>  <CAS> (1,157)
863127-77-9

>  <URL> (1,157)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
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PDGFR

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Free Base

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557795-19-4

>  <URL> (1,158)
http://www.selleckchem.com/products/sunitinib.html

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N/A

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P-gp

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Free Base

>  <CAS> (1,159)
143664-11-3

>  <URL> (1,159)
http://www.selleckchem.com/products/elacridar-gf120918.html

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Erlotinib free Base.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,160)
1161

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C22H23N3O4

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S7786

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Erlotinib

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CP358774, NSC 718781

>  <Target> (1,160)
EGFR

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Free Base

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183321-74-6

>  <URL> (1,160)
http://www.selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/11271915322D

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S7537

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LB-100

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N/A

>  <Target> (1,161)
phosphatase

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Free Base

>  <CAS> (1,161)
1026680-07-8

>  <URL> (1,161)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,162)
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>  <Formula> (1,162)
C18H13BrN4O

>  <MolWeight> (1,162)
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>  <Cat> (1,162)
S7557

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>  <Synonyms> (1,162)
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EGFR

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Free Base

>  <CAS> (1,162)
194423-06-8

>  <URL> (1,162)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/11271915322D

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1164

>  <Formula> (1,163)
C24H30ClN7O2

>  <MolWeight> (1,163)
483.9937

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S1116

>  <Name> (1,163)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
CDK

>  <Form> (1,163)
Hydrochloride

>  <CAS> (1,163)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,163)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,164)
1165

>  <Formula> (1,164)
C26H35N7O6S

>  <MolWeight> (1,164)
573.6644

>  <Cat> (1,164)
S1579

>  <Name> (1,164)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
CDK

>  <Form> (1,164)
Isethionate

>  <CAS> (1,164)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,164)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,165)
1166

>  <Formula> (1,165)
C21H22Cl2FN5O

>  <MolWeight> (1,165)
450.3366832

>  <Cat> (1,165)
S7505

>  <Name> (1,165)
(S)-crizotinib

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
MTH1

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
1374356-45-2

>  <URL> (1,165)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,166)
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>  <Formula> (1,166)
C29H34Cl2FN3O3

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MI-773 (SAR405838)

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N/A

>  <Target> (1,166)
Mdm2

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Free Base

>  <CAS> (1,166)
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PI3K

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
1394076-92-6

>  <URL> (1,177)
http://www.selleckchem.com/products/gne-317.html

$$$$
CB-839.cdx
csChFnd80/11271915322D

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1179

>  <Formula> (1,178)
C26H24F3N7O3S

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S7655

>  <Name> (1,178)
CB-839

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Glutaminase

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
1439399-58-2

>  <URL> (1,178)
http://www.selleckchem.com/products/cb-839.html

$$$$
LDN-214117.cdx
csChFnd80/11271915322D

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C25H29N3O3

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419.51606

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S7627

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>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
TGF-beta/Smad

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
1627503-67-6

>  <URL> (1,179)
http://www.selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,180)
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>  <Formula> (1,180)
C19H25ClN6O

>  <MolWeight> (1,180)
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>  <Name> (1,180)
Purvalanol A

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
CDK

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
212844-53-6

>  <URL> (1,180)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/11271915322D

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22862-76-6

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Others

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Free Base

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301836-43-1

>  <URL> (1,190)
http://www.selleckchem.com/products/d-4476.html

$$$$
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PI3K

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Free Base

>  <CAS> (1,191)
934526-89-3

>  <URL> (1,191)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
AT7519 HCl.cdx
csChFnd80/11271915322D

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>  <Name> (1,192)
AT7519 HCl

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
CDK

>  <Form> (1,192)
Hydrochloride

>  <CAS> (1,192)
902135-91-5

>  <URL> (1,192)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
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>  <Mol_ID> (1,193)
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Pexmetinib (ARRY-614)

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
p38 MAPK

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
945614-12-0

>  <URL> (1,193)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/11271915322D

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Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (1,194)
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DNA/RNA Synthesis

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trifluoroacetat

>  <CAS> (1,194)
1085412-37-8

>  <URL> (1,194)
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LY3009120

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Raf

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Free Base

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1454682-72-4

>  <URL> (1,195)
http://www.selleckchem.com/products/ly3009120.html

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GSK J1.cdx
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Histone Demethylase

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>  <CAS> (1,196)
1373422-53-7

>  <URL> (1,196)
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926259-99-6

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http://www.selleckchem.com/products/bg45.html

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1613724-42-7

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 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1202

>  <Formula> (1,201)
C21H22Cl2N4O2

>  <MolWeight> (1,201)
433.33098

>  <Cat> (1,201)
S7854

>  <Name> (1,201)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
ERK

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
869886-67-9

>  <URL> (1,201)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/11271915322D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1203

>  <Formula> (1,202)
C24H24N6O2S3

>  <MolWeight> (1,202)
524.68136

>  <Cat> (1,202)
S7753

>  <Name> (1,202)
BPTES

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Glutaminase

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
314045-39-1

>  <URL> (1,202)
http://www.selleckchem.com/products/bptes.html

$$$$
Licochalcone A.cdx
csChFnd80/11271915322D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1204

>  <Formula> (1,203)
C21H22O4

>  <MolWeight> (1,203)
338.39698

>  <Cat> (1,203)
S7828

>  <Name> (1,203)
Licochalcone A

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Estrogen/progestogen Receptor

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
58749-22-7

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

$$$$
E3330.cdx
csChFnd80/11271915322D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,204)
1205

>  <Formula> (1,204)
C21H30O6

>  <MolWeight> (1,204)
378.4593

>  <Cat> (1,204)
S7445

>  <Name> (1,204)
E3330

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
DNA/RNA Synthesis

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
136164-66-4

>  <URL> (1,204)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/11271915322D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,205)
1206

>  <Formula> (1,205)
C25H28ClNO2

>  <MolWeight> (1,205)
409.94832

>  <Cat> (1,205)
S7839

>  <Name> (1,205)
Endoxifen HCl

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Estrogen/progestogen Receptor

>  <Form> (1,205)
Hydrochloride

>  <CAS> (1,205)
1032008-74-4

>  <URL> (1,205)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
CPI-169.cdx
csChFnd80/11271915322D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Histone Methyltransferase

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
1450655-76-1

>  <URL> (1,206)
http://www.selleckchem.com/products/cpi-169.html

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BI-847325.cdx
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>  <Name> (1,207)
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>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
MEK

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
1207293-36-4

>  <URL> (1,207)
http://www.selleckchem.com/products/bi-847325.html

$$$$
AZ5104.cdx
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>  <Target> (1,208)
EGFR

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1421373-98-9

>  <URL> (1,208)
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COX

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Free Base

>  <CAS> (1,209)
6754-58-1

>  <URL> (1,209)
http://www.selleckchem.com/products/xanthohumol.html

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>  <Cat> (1,210)
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>  <Name> (1,210)
LRRK2-IN-1

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
LRRK2

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
1234480-84-2

>  <URL> (1,210)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
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c-Met

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1221713-92-3

>  <URL> (1,211)
http://www.selleckchem.com/products/nps-1034.html

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Histamine Phosphate

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Histamine Receptor

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51-74-1

>  <URL> (1,212)
http://www.selleckchem.com/products/histamine-phosphate.html

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Histone Methyltransferase

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1168091-68-6

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IDO

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Free Base

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1204669-58-8

>  <URL> (1,218)
http://www.selleckchem.com/products/epacadostat-incb024360.html

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1538604-68-0

>  <URL> (1,219)
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>  <URL> (1,220)
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MTH1

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1609960-30-6

>  <URL> (1,221)
http://www.selleckchem.com/products/th287.html

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GSK503.cdx
csChFnd80/11271915322D

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>  <Name> (1,222)
GSK503

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Histone Methyltransferase

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
1346572-63-1

>  <URL> (1,222)
http://www.selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/11271915322D

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Oltipraz

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Nrf2

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Free Base

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64224-21-1

>  <URL> (1,223)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/11271915322D

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FLLL32

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
JAK

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Free Base

>  <CAS> (1,224)
1226895-15-3

>  <URL> (1,224)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/11271915322D

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>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
DNA/RNA Synthesis

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Free Base

>  <CAS> (1,225)
59-14-3

>  <URL> (1,225)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,226)
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C5H6Na2O5

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>  <Cat> (1,226)
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>  <Name> (1,226)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Others

>  <Form> (1,226)
disodium salt

>  <CAS> (1,226)
103404-90-6

>  <URL> (1,226)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/11271915322D

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1228

>  <Formula> (1,227)
C26H44NNaO6S

>  <MolWeight> (1,227)
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>  <Cat> (1,227)
S7896

>  <Name> (1,227)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
Antifection

>  <Form> (1,227)
sodium salt

>  <CAS> (1,227)
35807-85-3

>  <URL> (1,227)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,228)
1229

>  <Formula> (1,228)
C24H28N8O2

>  <MolWeight> (1,228)
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>  <Cat> (1,228)
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>  <Name> (1,228)
GDC-0032

>  <Synonyms> (1,228)
RG7604

>  <Target> (1,228)
PI3K

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
1282512-48-4

>  <URL> (1,228)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/11271915322D

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>  <Cat> (1,229)
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CPI-360

>  <Synonyms> (1,229)
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>  <Target> (1,229)
Histone Methyltransferase

>  <Form> (1,229)
Free Base

>  <CAS> (1,229)
1802175-06-9

>  <URL> (1,229)
http://www.selleckchem.com/products/cpi-360.html

$$$$
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M  END
>  <Mol_ID> (1,230)
1231

>  <Formula> (1,230)
C25H24N6O3

>  <MolWeight> (1,230)
456.49646

>  <Cat> (1,230)
S7877

>  <Name> (1,230)
ONO-4059

>  <Synonyms> (1,230)
ONO-WG-307

>  <Target> (1,230)
BTK

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
1351635-67-0

>  <URL> (1,230)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Oleuropein.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,231)
1232

>  <Formula> (1,231)
C25H32O13

>  <MolWeight> (1,231)
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>  <Cat> (1,231)
S7867

>  <Name> (1,231)
Oleuropein

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
ROS

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
32619-42-4

>  <URL> (1,231)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,232)
1233

>  <Formula> (1,232)
C39H67N5O7

>  <MolWeight> (1,232)
717.97858

>  <Cat> (1,232)
S7721

>  <Name> (1,232)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Microtubule Associated

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
474645-27-7

>  <URL> (1,232)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/11271915322D

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152095-12-0

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http://www.selleckchem.com/products/dp44mt.html

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N/A

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Gamma-secretase

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1290543-63-3

>  <URL> (1,234)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

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PD-L1 inhibitor 2.cdx
csChFnd80/11271915322D

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PD-1/PD-L1

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>  <CAS> (1,235)
1675203-84-5

>  <URL> (1,235)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

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393105-53-8

>  <URL> (1,236)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

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GSK2801.cdx
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1108743-60-7

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1203494-49-8

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FIIN-2

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FGFR

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>  <CAS> (1,265)
1633044-56-0

>  <URL> (1,265)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Coelenterazine.cdx
csChFnd80/11271915322D

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C26H21N3O3

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>  <Name> (1,266)
Coelenterazine

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Others

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
55779-48-1

>  <URL> (1,266)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,267)
1268

>  <Formula> (1,267)
C16H18ClNO2

>  <MolWeight> (1,267)
291.77262

>  <Cat> (1,267)
S7993

>  <Name> (1,267)
SKF38393 HCl

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Dopamine Receptor

>  <Form> (1,267)
Hydrochloride

>  <CAS> (1,267)
62717-42-4

>  <URL> (1,267)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/11271915322D

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>  <Formula> (1,268)
C15H24Cl2N2

>  <MolWeight> (1,268)
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>  <Cat> (1,268)
S7795

>  <Name> (1,268)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
Histone Demethylase

>  <Form> (1,268)
Dihydrochloride

>  <CAS> (1,268)
1431326-61-2

>  <URL> (1,268)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,269)
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>  <Formula> (1,269)
C19H22ClN5O

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GMX1778 (CHS828)

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N/A

>  <Target> (1,269)
NAMPT

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
200484-11-3

>  <URL> (1,269)
http://www.selleckchem.com/products/gmx1778-chs828.html

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ATPase

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
1542705-92-9

>  <URL> (1,274)
http://www.selleckchem.com/products/cb-5083.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,275)
1276

>  <Formula> (1,275)
C24H20Cl2FN5O2

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S7709

>  <Name> (1,275)
VX-11e

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VTX-11e, Vertex-11e

>  <Target> (1,275)
ERK

>  <Form> (1,275)
Free Base

>  <CAS> (1,275)
896720-20-0

>  <URL> (1,275)
http://www.selleckchem.com/products/vx-11e.html

$$$$
AZD3759.cdx
csChFnd80/11271915322D

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>  <Target> (1,276)
EGFR

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
1626387-80-1

>  <URL> (1,276)
http://www.selleckchem.com/products/azd3759.html

$$$$
Resiquimod.cdx
csChFnd80/11271915322D

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>  <Cat> (1,277)
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TLR

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Free Base

>  <CAS> (1,277)
144875-48-9

>  <URL> (1,277)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/11271915322D

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>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
PI3K

>  <Form> (1,278)
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>  <CAS> (1,278)
934493-76-2

>  <URL> (1,278)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/11271915322D

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>  <Cat> (1,279)
S8146

>  <Name> (1,279)
Mitomycin C

>  <Synonyms> (1,279)
N/A
N/A
N/A

>  <Target> (1,279)
DNA/RNA Synthesis

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
18451

>  <URL> (1,279)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/11271915322D

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>  <Formula> (1,280)
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>  <MolWeight> (1,280)
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>  <Cat> (1,280)
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>  <Name> (1,280)
PS-1145

>  <Synonyms> (1,280)
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>  <Target> (1,280)
I¦ÊB/IKK

>  <Form> (1,280)
Free base

>  <CAS> (1,280)
431898-65-6

>  <URL> (1,280)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/11271915322D

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>  <MolWeight> (1,281)
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>  <Cat> (1,281)
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>  <Name> (1,281)
NVP-TNKS656

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
PARP

>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
1419949-20-4

>  <URL> (1,281)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
LJI308.cdx
csChFnd80/11271915322D

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>  <CAS> (1,282)
1627709-94-7

>  <URL> (1,282)
http://www.selleckchem.com/products/lji308.html

$$$$
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926037-48-1

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

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141400-58-0

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SGC707.cdx
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1687736-54-4

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M  END
>  <Mol_ID> (1,287)
1288

>  <Formula> (1,287)
C12H15N3O4

>  <MolWeight> (1,287)
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>  <Cat> (1,287)
S8106

>  <Name> (1,287)
NSC59984

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
p53

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
803647-40-7

>  <URL> (1,287)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,288)
1289

>  <Formula> (1,288)
C32H46O8

>  <MolWeight> (1,288)
558.70284

>  <Cat> (1,288)
S8165

>  <Name> (1,288)
Cucurbitacin B

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
Microtubule Associated

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
6199-67-3

>  <URL> (1,288)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Mirin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,289)
1290

>  <Formula> (1,289)
C10H8N2O2S

>  <MolWeight> (1,289)
220.24772

>  <Cat> (1,289)
S8096

>  <Name> (1,289)
Mirin

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
ATM/ATR

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
1198097-97-0

>  <URL> (1,289)
http://www.selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,290)
1291

>  <Formula> (1,290)
C23H30Cl2N2O2

>  <MolWeight> (1,290)
437.4025

>  <Cat> (1,290)
S7796

>  <Name> (1,290)
GSK2879552 2HCl

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Histone Demethylase

>  <Form> (1,290)
Dihydrochloride

>  <CAS> (1,290)
1401966-69-5

>  <URL> (1,290)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
SCH58261.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,291)
1292

>  <Formula> (1,291)
C18H15N7O

>  <MolWeight> (1,291)
345.358

>  <Cat> (1,291)
S8104

>  <Name> (1,291)
SCH58261

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Adenosine Receptor

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
160098-96-4

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1831110-54-3

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1228013-30-6

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Raf

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>  <CAS> (1,304)
1096708-71-2

>  <URL> (1,304)
http://www.selleckchem.com/products/mln2480.html

$$$$
Acalabrutinib.cdx
csChFnd80/11271915322D

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>  <Name> (1,305)
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>  <Synonyms> (1,305)
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>  <Target> (1,305)
BTK

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
1420477-60-6

>  <URL> (1,305)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
LTX-315.cdx
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M  END
>  <Mol_ID> (1,306)
1307

>  <Formula> (1,306)
C78H106N18O9

>  <MolWeight> (1,306)
1439.79144

>  <Cat> (1,306)
S8199

>  <Name> (1,306)
LTX-315

>  <Synonyms> (1,306)
Oncopore

>  <Target> (1,306)
Others

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
1345407-05-7

>  <URL> (1,306)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,307)
1308

>  <Formula> (1,307)
C22H28N4O2

>  <MolWeight> (1,307)
380.48332

>  <Cat> (1,307)
S8111

>  <Name> (1,307)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (1,307)
EPZ015866, GSK3203591

>  <Target> (1,307)
Histone Methyltransferase

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
1616391-87-7

>  <URL> (1,307)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
HLCL-61.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,308)
1309

>  <Formula> (1,308)
C23H25ClN2O

>  <MolWeight> (1,308)
380.9104

>  <Cat> (1,308)
S8209

>  <Name> (1,308)
HLCL-61 hydrochloride

>  <Synonyms> (1,308)
HLCL61

>  <Target> (1,308)
Histone Methyltransferase

>  <Form> (1,308)
Hydrochloride

>  <CAS> (1,308)
1158279-20-9

>  <URL> (1,308)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,309)
1310

>  <Formula> (1,309)
C22H22F3N3O3S2

>  <MolWeight> (1,309)
497.5535896

>  <Cat> (1,309)
S7835

>  <Name> (1,309)
I-BRD9 (GSK602)

>  <Synonyms> (1,309)
GSK602

>  <Target> (1,309)
Epigenetic Reader Domain

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
1714146-59-4

>  <URL> (1,309)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
SMER28.cdx
csChFnd80/11271915322D

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847591-62-2

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68392-35-8

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http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

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1393465-84-3

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Casein Kinase

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186611-52-9

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http://www.selleckchem.com/products/ic261.html

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Histone Methyltransferase

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1527503-11-2

>  <URL> (1,328)
http://www.selleckchem.com/products/a-366.html

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c-Met

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>  <CAS> (1,329)
1173699-31-4

>  <URL> (1,329)
http://www.selleckchem.com/products/amg-337.html

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130495-35-1

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>  <Name> (1,331)
NQDI-1

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
Caspase

>  <Form> (1,331)
Free Base

>  <CAS> (1,331)
175026-96-7

>  <URL> (1,331)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,332)
1333

>  <Formula> (1,332)
C6H15ClF2N2O3

>  <MolWeight> (1,332)
236.6447064

>  <Cat> (1,332)
S4582

>  <Name> (1,332)
Eflornithine hydrochloride hydrate

>  <Synonyms> (1,332)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,332)
Decarboxylase

>  <Form> (1,332)
hydrochloride hydrate

>  <CAS> (1,332)
96020-91-6

>  <URL> (1,332)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/11271915322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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1334

>  <Formula> (1,333)
C19H19N7O6

>  <MolWeight> (1,333)
441.39746

>  <Cat> (1,333)
S4605

>  <Name> (1,333)
Folic acid

>  <Synonyms> (1,333)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,333)
Vitamin

>  <Form> (1,333)
Free Base

>  <CAS> (1,333)
59-30-3

>  <URL> (1,333)
http://www.selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,334)
1335

>  <Formula> (1,334)
C15H11ClF3N5O4S

>  <MolWeight> (1,334)
449.7921496

>  <Cat> (1,334)
S8303

>  <Name> (1,334)
Kobe0065

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Rho

>  <Form> (1,334)
Free Base

>  <CAS> (1,334)
436133-68-5

>  <URL> (1,334)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,335)
1336

>  <Formula> (1,335)
C27H34ClNO2S

>  <MolWeight> (1,335)
472.08236

>  <Cat> (1,335)
S8236

>  <Name> (1,335)
MK-886 (L-663,536)

>  <Synonyms> (1,335)
L-663536

>  <Target> (1,335)
Lipoxygenase

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
118414-82-7

>  <URL> (1,335)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/11271915322D

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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 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
 26 29  2  0  0  0  0
  7 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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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1337

>  <Formula> (1,336)
C26H26N6O2S

>  <MolWeight> (1,336)
486.58864

>  <Cat> (1,336)
S8294

>  <Name> (1,336)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,336)
BI 1482694, HM61713, HM71224

>  <Target> (1,336)
EGFR

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
1353550-13-6

>  <URL> (1,336)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
IQ-1.cdx
csChFnd80/11271915322D

 27 29  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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 10 13  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
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 17 18  2  0  0  0  0
 18 11  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  2  0  0  0  0
 22 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1338

>  <Formula> (1,337)
C21H22N4O2

>  <MolWeight> (1,337)
362.42498

>  <Cat> (1,337)
S8248

>  <Name> (1,337)
IQ-1

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Wnt/beta-catenin

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
331001-62-8

>  <URL> (1,337)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    0.0000 I   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,338)
1339

>  <Formula> (1,338)
C11H13IN4O4

>  <MolWeight> (1,338)
392.14979

>  <Cat> (1,338)
S8314

>  <Name> (1,338)
5-Iodotubercidin

>  <Synonyms> (1,338)
NSC 113939, 5-ITu

>  <Target> (1,338)
Adenosine Receptor

>  <Form> (1,338)
Free Base

>  <CAS> (1,338)
24386-93-4

>  <URL> (1,338)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4695 D panthenol.cdx
csChFnd80/11271915322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    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  1  1  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
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
1340

>  <Formula> (1,339)
C9H19NO4

>  <MolWeight> (1,339)
205.25146

>  <Cat> (1,339)
S4695

>  <Name> (1,339)
D panthenol

>  <Synonyms> (1,339)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,339)
Vitamin

>  <Form> (1,339)
Free Base

>  <CAS> (1,339)
81-13-0

>  <URL> (1,339)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/11271915322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,340)
1341

>  <Formula> (1,340)
C29H50O2

>  <MolWeight> (1,340)
430.7061

>  <Cat> (1,340)
S4686

>  <Name> (1,340)
Vitamin E

>  <Synonyms> (1,340)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,340)
COX,VEGFR

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
21590

>  <URL> (1,340)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
CCF642.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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346640-08-2

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1038915-73-9

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Fatostatin

>  <Synonyms> (1,345)
Fatostatin A

>  <Target> (1,345)
Others

>  <Form> (1,345)
hydrobromide

>  <CAS> (1,345)
298197-04-3

>  <URL> (1,345)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/11271915322D

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1347

>  <Formula> (1,346)
C24H24FN7O

>  <MolWeight> (1,346)
445.4920632

>  <Cat> (1,346)
S8292

>  <Name> (1,346)
Selonsertib (GS-4997)

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Caspase

>  <Form> (1,346)
Free Base

>  <CAS> (1,346)
1448428-04-3

>  <URL> (1,346)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,347)
1348

>  <Formula> (1,347)
C10H12O2

>  <MolWeight> (1,347)
164.20108

>  <Cat> (1,347)
S4706

>  <Name> (1,347)
Eugenol

>  <Synonyms> (1,347)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,347)
Others

>  <Form> (1,347)
Free Base

>  <CAS> (1,347)
97-53-0

>  <URL> (1,347)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,348)
1349

>  <Formula> (1,348)
C23H22N4O3S2

>  <MolWeight> (1,348)
466.57578

>  <Cat> (1,348)
S8299

>  <Name> (1,348)
HA15

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Others

>  <Form> (1,348)
Free Base

>  <CAS> (1,348)
1609402-14-3

>  <URL> (1,348)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/11271915322D

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>  <Formula> (1,349)
C28H50N4O7

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>  <Cat> (1,349)
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>  <Name> (1,349)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Proteasome

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
134381-21-8

>  <URL> (1,349)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,350)
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>  <Formula> (1,350)
R

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>  <Name> (1,350)
Aprotinin

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N/A

>  <Target> (1,350)
Serine Protease

>  <CAS> (1,350)
9087-70-1

>  <URL> (1,350)
http://www.selleckchem.com/products/aprotinin.html

$$$$
PRIMA-1.cdx
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>  <Formula> (1,355)
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>  <Name> (1,355)
VO-Ohpic trihydrate

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
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trihydrate

>  <CAS> (1,355)
476310-60-8

>  <URL> (1,355)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/11271915322D

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1357

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C8H12O4

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S4712

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Diethylmaleate

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Others

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Free Base

>  <CAS> (1,356)
141-05-9

>  <URL> (1,356)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/11271915322D

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1358

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C20H23N3O3

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S8113

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BI-9564

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N/A

>  <Target> (1,357)
Epigenetic Reader Domain

>  <Form> (1,357)
Free Base

>  <CAS> (1,357)
1883429-22-8

>  <URL> (1,357)
http://www.selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,358)
1359

>  <Formula> (1,358)
C19H14FN3O3S

>  <MolWeight> (1,358)
383.3961632

>  <Cat> (1,358)
S8242

>  <Name> (1,358)
EAI045

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
EGFR

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
1942114-09-1

>  <URL> (1,358)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/11271915322D

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ATI-2341

>  <Synonyms> (1,359)
N/A

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CXCR

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
1337878-62-2

>  <URL> (1,359)
http://www.selleckchem.com/products/ati-2341.html

$$$$
KYA1797K.cdx
csChFnd80/11271915322D

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KYA1797K

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N/A

>  <Target> (1,360)
Wnt/beta-catenin

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potassium salt

>  <CAS> (1,360)
1956356-56-1

>  <URL> (1,360)
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$$$$
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1620576-64-8

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N/A

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Syk

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dihydrochloride

>  <CAS> (1,362)
648903-57-5

>  <URL> (1,362)
http://www.selleckchem.com/products/bay-61-3606.html

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DNA/RNA Synthesis

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Free Base

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1070773-09-9

>  <URL> (1,363)
http://www.selleckchem.com/products/rk-33.html

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sulfate

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1223405-08-0

>  <URL> (1,364)
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CeMMEC13

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N/A

>  <Target> (1,365)
Others

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
1790895-25-8

>  <URL> (1,365)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/11271915322D

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1367

>  <Formula> (1,366)
C23H20F2N2O4S

>  <MolWeight> (1,366)
458.4777064

>  <Cat> (1,366)
S8118

>  <Name> (1,366)
RHPS 4 methosulfate

>  <Synonyms> (1,366)
NSC714187

>  <Target> (1,366)
Telomerase

>  <Form> (1,366)
methyl sulfate

>  <CAS> (1,366)
390362-78-4

>  <URL> (1,366)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
BMS-911543.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,367)
1368

>  <Formula> (1,367)
C23H28N8O

>  <MolWeight> (1,367)
432.52142

>  <Cat> (1,367)
S7144

>  <Name> (1,367)
BMS-911543

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
JAK

>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
1271022-90-2

>  <URL> (1,367)
http://www.selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,368)
1369

>  <Formula> (1,368)
C23H22O6

>  <MolWeight> (1,368)
394.41718

>  <Cat> (1,368)
S8132

>  <Name> (1,368)
Deguelin

>  <Synonyms> (1,368)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,368)
Akt

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
522-17-8

>  <URL> (1,368)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/11271915322D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,369)
1370

>  <Formula> (1,369)
C3H7NO2

>  <MolWeight> (1,369)
89.09318

>  <Cat> (1,369)
S4702

>  <Name> (1,369)
Sarcosine

>  <Synonyms> (1,369)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,369)
NMDAR

>  <Form> (1,369)
Free Base

>  <CAS> (1,369)
107-97-1

>  <URL> (1,369)
http://www.selleckchem.com/products/sarcosine.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/11271915322D

 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
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   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
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   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,370)
1371

>  <Formula> (1,370)
C18H20ClN5O4S

>  <MolWeight> (1,370)
437.9005

>  <Cat> (1,370)
S7518

>  <Name> (1,370)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Topoisomerase

>  <Form> (1,370)
hydrochloride

>  <CAS> (1,370)
175519-16-1

>  <URL> (1,370)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/11271915322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,371)
1372

>  <Formula> (1,371)
C22H15F3N4O2

>  <MolWeight> (1,371)
424.3753096

>  <Cat> (1,371)
S8189

>  <Name> (1,371)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
VEGFR

>  <Form> (1,371)
Free Base

>  <CAS> (1,371)
861875-60-7

>  <URL> (1,371)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
GGTI 298.cdx
csChFnd80/11271915322D

 41 42  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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 12 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,372)
1373

>  <Formula> (1,372)
C29H34F3N3O5S

>  <MolWeight> (1,372)
593.6575696

>  <Cat> (1,372)
S7466

>  <Name> (1,372)
GGTI 298 TFA salt

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
Transferase

>  <Form> (1,372)
trifluoroacetat

>  <CAS> (1,372)
1217457-86-7

>  <URL> (1,372)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/11271915322D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,373)
1374

>  <Formula> (1,373)
C15H20O2

>  <MolWeight> (1,373)
232.3181

>  <Cat> (1,373)
S8318

>  <Name> (1,373)
Alantolactone

>  <Synonyms> (1,373)
helenin, helenine, Eupatal

>  <Target> (1,373)
Others

>  <Form> (1,373)
Free Base

>  <CAS> (1,373)
546-43-0

>  <URL> (1,373)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/11271915322D

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106566-58-9

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Histone Methyltransferase

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1801787-56-3

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>  <Formula> (1,378)
C38H47ClN4O4

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659.25718

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>  <Name> (1,378)
NVP-CGM097

>  <Synonyms> (1,378)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (1,378)
E3 Ligase

>  <Form> (1,378)
Free Base

>  <CAS> (1,378)
1313363-54-0

>  <URL> (1,378)
http://www.selleckchem.com/products/nvp-cgm097.html

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BFH772.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,379)
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C23H16F3N3O3

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BFH772

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BFH 772, BFH-772

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VEGFR

>  <Form> (1,379)
Free Base

>  <CAS> (1,379)
890128-81-1

>  <URL> (1,379)
http://www.selleckchem.com/products/bfh772.html

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CPI-1205.cdx
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C27H33F3N4O3

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CPI-1205

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CPI 1205, CPI1205

>  <Target> (1,380)
Histone Methyltransferase

>  <Form> (1,380)
Free Base

>  <CAS> (1,380)
1621862-70-1

>  <URL> (1,380)
http://www.selleckchem.com/products/cpi-1205.html

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AZD9496.cdx
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>  <Mol_ID> (1,381)
1382

>  <Formula> (1,381)
C25H25F3N2O2

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AZD9496

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N/A

>  <Target> (1,381)
Estrogen/progestogen Receptor

>  <Form> (1,381)
Free Base

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1639042-08-2

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1384426-12-3

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1001908-89-9

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THZ1 2HCl

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CDK

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1604810-83-4(free base)

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Kinesin

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329689-23-8

>  <URL> (1,400)
http://www.selleckchem.com/products/monastrol.html

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1421438-81-4

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76822-21-4

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M  END
>  <Mol_ID> (1,403)
1404

>  <Formula> (1,403)
C25H40Cl2N4O3

>  <MolWeight> (1,403)
515.5161

>  <Cat> (1,403)
S7820

>  <Name> (1,403)
EPZ020411 2HCl

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Histone Methyltransferase

>  <Form> (1,403)
dihydrochloride

>  <CAS> (1,403)
1700663-41-7(free base)

>  <URL> (1,403)
http://www.selleckchem.com/products/epz020411.html

$$$$
S49076.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,404)
1405

>  <Formula> (1,404)
C22H22N4O4S

>  <MolWeight> (1,404)
438.49948

>  <Cat> (1,404)
S8404

>  <Name> (1,404)
S49076

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
c-Met  & FGFR

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
1265965-22-7

>  <URL> (1,404)
http://www.selleckchem.com/products/s49076.html

$$$$
1400W.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,405)
1406

>  <Formula> (1,405)
C10H17Cl2N3

>  <MolWeight> (1,405)
250.16808

>  <Cat> (1,405)
S8337

>  <Name> (1,405)
1400W 2HCl

>  <Synonyms> (1,405)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,405)
Others

>  <Form> (1,405)
dihydrochloride

>  <CAS> (1,405)
214358-33-5

>  <URL> (1,405)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,406)
1407

>  <Formula> (1,406)
C27H25ClN6

>  <MolWeight> (1,406)
468.9806

>  <Cat> (1,406)
S8339

>  <Name> (1,406)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,406)
Miransertib

>  <Target> (1,406)
Akt

>  <Form> (1,406)
hydrochloride

>  <CAS> (1,406)
1313883-00-9

>  <URL> (1,406)
http://www.selleckchem.com/products/arq-092.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,407)
1408

>  <Formula> (1,407)
R

>  <Cat> (1,407)
S2305

>  <Name> (1,407)
Grape Seed Extract

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Others

>  <CAS> (1,407)
84929-27-1

>  <URL> (1,407)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

$$$$
KRIBB11.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,408)
1409

>  <Formula> (1,408)
C13H12N6O2

>  <MolWeight> (1,408)
284.27338

>  <Cat> (1,408)
S8402

>  <Name> (1,408)
KRIBB11

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
HSP (e.g. HSP90)

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
342639-96-7

>  <URL> (1,408)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,409)
1410

>  <Formula> (1,409)
C29H27F5N2O6S

>  <MolWeight> (1,409)
626.591496

>  <Cat> (1,409)
S7769

>  <Name> (1,409)
BP-1-102

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
STAT

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
1334493-07-0

>  <URL> (1,409)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,410)
1411

>  <Formula> (1,410)
C21H21ClN2O2S

>  <MolWeight> (1,410)
400.92164

>  <Cat> (1,410)
S7652

>  <Name> (1,410)
OTS514 hydrochloride

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
TOPK

>  <Form> (1,410)
hydrochloride

>  <CAS> (1,410)
1338540-63-8(free base)

>  <URL> (1,410)
http://www.selleckchem.com/products/ots514.html

$$$$
Importazole.cdx
csChFnd80/11271915322D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,411)
1412

>  <Formula> (1,411)
C20H22N4

>  <MolWeight> (1,411)
318.41548

>  <Cat> (1,411)
S8446

>  <Name> (1,411)
Importazole

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Others

>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
662163-81-7

>  <URL> (1,411)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,412)
1413

>  <Formula> (1,412)
C5H6BrN3O5

>  <MolWeight> (1,412)
268.02224

>  <Cat> (1,412)
S8405

>  <Name> (1,412)
RRx-001

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Dehydrogenase

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
925206-65-1

>  <URL> (1,412)
http://www.selleckchem.com/products/rrx-001.html

$$$$
S8275-eFT-508.cdx
csChFnd80/11271915322D

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Thiomyristoyl

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TM

>  <Target> (1,420)
Sirtuin

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
1429749-41-6

>  <URL> (1,420)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/11271915322D

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>  <Name> (1,421)
ASP8273 (Naquotinib)

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N/A

>  <Target> (1,421)
EGFR

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
1448232-80-1

>  <URL> (1,421)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/11271915322D

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1423

>  <Formula> (1,422)
C21H12ClF5N2

>  <MolWeight> (1,422)
422.778396

>  <Cat> (1,422)
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>  <Name> (1,422)
LXR-623 (WAY-252623)

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
Liver X Receptor

>  <Form> (1,422)
Free Base

>  <CAS> (1,422)
875787-07-8

>  <URL> (1,422)
http://www.selleckchem.com/products/lxr-623-way-252623.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/11271915322D

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>  <Formula> (1,423)
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>  <Name> (1,423)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
BTK

>  <Form> (1,423)
hydrochloride

>  <CAS> (1,423)
1439901-97-9

>  <URL> (1,423)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
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>  <Mol_ID> (1,424)
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>  <Formula> (1,424)
C26H22N2O2

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394.46508

>  <Cat> (1,424)
S8460

>  <Name> (1,424)
Salermide

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Sirtuin

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
1105698-15-4

>  <URL> (1,424)
http://www.selleckchem.com/products/salermide.html

$$$$
YC-1.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,425)
1426

>  <Formula> (1,425)
C19H16N2O2

>  <MolWeight> (1,425)
304.34254

>  <Cat> (1,425)
S7958

>  <Name> (1,425)
Lificiguat(YC-1)

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
HIF

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
170632-47-0

>  <URL> (1,425)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,426)
1427

>  <Formula> (1,426)
C15H18O2

>  <MolWeight> (1,426)
230.30222

>  <Cat> (1,426)
S8291

>  <Name> (1,426)
Atractylenolide I

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Immunology & Inflammation related

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
73069-13-3
73069-13-3

>  <URL> (1,426)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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1428

>  <Formula> (1,427)
C22H19F2N3O4S

>  <MolWeight> (1,427)
459.4657664

>  <Cat> (1,427)
S8400

>  <Name> (1,427)
ABBV-075 (Mivebresib)

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Epigenetic Reader Domain

>  <Form> (1,427)
Free Base

>  <CAS> (1,427)
1445993-26-9

>  <URL> (1,427)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/11271915322D

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1429

>  <Formula> (1,428)
C24H26ClN5O3

>  <MolWeight> (1,428)
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>  <Name> (1,428)
Citarinostat (ACY-241)

>  <Synonyms> (1,428)
HDAC-IN-2

>  <Target> (1,428)
HDAC

>  <Form> (1,428)
Free Base

>  <CAS> (1,428)
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>  <Mol_ID> (1,432)
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>  <Formula> (1,432)
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S7824

>  <Name> (1,432)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
EGFR

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
1508250-71-2

>  <URL> (1,432)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,433)
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>  <Formula> (1,433)
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S8434

>  <Name> (1,433)
B02

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
DNA/RNA Synthesis

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
1290541-46-6

>  <URL> (1,433)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,434)
1435

>  <Formula> (1,434)
C23H26Cl2N2O2S

>  <MolWeight> (1,434)
465.43574

>  <Cat> (1,434)
S7648

>  <Name> (1,434)
OTS964

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Others

>  <Form> (1,434)
dihydrochloride

>  <CAS> (1,434)
1338545-07-5(HCl salt)

>  <URL> (1,434)
http://www.selleckchem.com/products/ots964.html

$$$$
PD-166866.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,435)
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C20H24N6O3

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PD-166866

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N/A

>  <Target> (1,435)
FGFR

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
192705-79-6

>  <URL> (1,435)
http://www.selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/11271915322D

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c-Myc

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Free Base

>  <CAS> (1,436)
413611-93-5

>  <URL> (1,436)
http://www.selleckchem.com/products/10074-g5.html

$$$$
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1262417-51-5

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FAK

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1224887-10-8

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http://www.selleckchem.com/products/gsk2256098.html

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>  <Formula> (1,442)
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SRT3025 HCl

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Sirtuin activator

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hydrochloride

>  <CAS> (1,442)
2070015-26-6

>  <URL> (1,442)
http://www.selleckchem.com/products/srt3025.html

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Epigenetic Reader Domain

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Free Base

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2083627-02-3

>  <URL> (1,443)
http://www.selleckchem.com/products/eed226.html

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Syk

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1194961-19-7 (free base)

>  <URL> (1,444)
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hydrochloride

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733030-01-8

>  <URL> (1,449)
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>  <CAS> (1,450)
1629268-00-3

>  <URL> (1,450)
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1879887-96-3

>  <URL> (1,453)
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>  <Formula> (1,455)
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>  <MolWeight> (1,455)
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>  <Name> (1,455)
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>  <Synonyms> (1,455)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (1,455)
PD-1

>  <CAS> (1,455)
1353563-85-5

>  <URL> (1,455)
http://www.selleckchem.com/products/aunp-12.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/11271915322D

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>  <Formula> (1,456)
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>  <MolWeight> (1,456)
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>  <Cat> (1,456)
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>  <Name> (1,456)
RXDX-106 (CEP-40783)

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Axl,c-Met,Tyro3,MER,Tyro3,VEGFR2

>  <Form> (1,456)
free base

>  <CAS> (1,456)
1437321-24-8

>  <URL> (1,456)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
GDC-0326.cdx
csChFnd80/11271915322D

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1883423-59-3

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no

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>  <Target> (1,462)
Nanog

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free base

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1129403-56-0

>  <URL> (1,462)
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Autophagy

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Trihydrochloride

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1391426-24-6

>  <URL> (1,468)
http://www.selleckchem.com/products/lys05.html

$$$$
FX1.cdx
csChFnd80/11271915322D

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FX1

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BCL6 BTB

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free base

>  <CAS> (1,469)
1426138-42-2

>  <URL> (1,469)
http://www.selleckchem.com/products/fx1.html

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Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
PI3K¦Á 

>  <Form> (1,470)
Free base

>  <CAS> (1,470)
1268454-23-4

>  <URL> (1,470)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/11271915322D

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>  <MolWeight> (1,471)
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Sodium dichloroacetate (DCA)

>  <Synonyms> (1,471)
bichloroacetic acid, BCA

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PDK

>  <Form> (1,471)
sodium salt

>  <CAS> (1,471)
2156-56-1

>  <URL> (1,471)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/11271915322D

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>  <Formula> (1,472)
C33H44FN5O3

>  <MolWeight> (1,472)
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>  <Cat> (1,472)
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>  <Name> (1,472)
Belizatinib (TSR-011)

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
ALK,TRK

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free base

>  <CAS> (1,472)
1357920-84-3

>  <URL> (1,472)
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$$$$
HJC0152.cdx
csChFnd80/11271915322D

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Autophagy

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free base

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1859141-26-6

>  <URL> (1,481)
http://www.selleckchem.com/products/roc-325.html

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csChFnd80/11271915322D

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Chk2

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free base

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516480-79-8

>  <URL> (1,482)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

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ERK1,ERK2

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free base

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1951483-29-6

>  <URL> (1,483)
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266359-83-5

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$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/11271915322D

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C18H19NO2S2

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PKM2 inhibitor(compound 3k)

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
PKM2

>  <Form> (1,486)
free base

>  <CAS> (1,486)
94164-88-2

>  <URL> (1,486)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
MKC-3946.cdx
csChFnd80/11271915322D

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C21H20N2O3S

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S8286

>  <Name> (1,487)
MKC-3946

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
IRE1¦Á endoribonuclease

>  <Form> (1,487)
free base

>  <CAS> (1,487)
1093119-54-0

>  <URL> (1,487)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3669 Carmustine.cdx
csChFnd80/11271915322D

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C5H9Cl2N3O2

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Carmustine

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bis-chloroethylnitrosourea, BCNU, BiCNU|

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Others

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free base

>  <CAS> (1,488)
154-93-8

>  <URL> (1,488)
http://www.selleckchem.com/products/carmustine.html

$$$$
LYN-1604.cdx
csChFnd80/11271915322D

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LYN-1604

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N/A

>  <Target> (1,489)
ULK1

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dihydrochloride

>  <CAS> (1,489)
2088939-99-3(free base)

>  <URL> (1,489)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
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free base

>  <CAS> (1,495)
1616392-22-3

>  <URL> (1,495)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
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Lupeol

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(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (1,496)
Others

>  <Form> (1,496)
free base

>  <CAS> (1,496)
545-47-1

>  <URL> (1,496)
http://www.selleckchem.com/products/lupeol.html

$$$$
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>  <Name> (1,497)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
AdoHcy hydrolase

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free base

>  <CAS> (1,497)
34240-05-6

>  <URL> (1,497)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
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>  <Synonyms> (1,498)
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STAT3

>  <Form> (1,498)
free base

>  <CAS> (1,498)
432001-19-9

>  <URL> (1,498)
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>  <Mol_ID> (1,499)
1500

>  <Formula> (1,499)
C13H10N2O

>  <MolWeight> (1,499)
210.2313

>  <Cat> (1,499)
S7639

>  <Name> (1,499)
3PO

>  <Synonyms> (1,499)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (1,499)
PFKFB3

>  <Form> (1,499)
free base

>  <CAS> (1,499)
18550-98-6

>  <URL> (1,499)
http://www.selleckchem.com/products/3po.html

$$$$

csChFnd80/11271915322D

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A    1
No structure
M  END
>  <Mol_ID> (1,500)
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>  <Formula> (1,500)
R

>  <Cat> (1,500)
S5149

>  <Name> (1,500)
Soybean isoflavones

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
Others

>  <CAS> (1,500)
No

>  <URL> (1,500)
http://www.selleckchem.com/products/soybean-isoflavones.html

$$$$

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M  END
>  <Mol_ID> (1,501)
1502

>  <Formula> (1,501)
C52H86O21

>  <MolWeight> (1,501)
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>  <Cat> (1,501)
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>  <Name> (1,501)
Gypenoside

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Others

>  <URL> (1,501)
http://www.selleckchem.com/products/gypenoside.html

$$$$
BAY 1895344.cdx
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>  <Formula> (1,502)
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>  <Cat> (1,502)
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>  <Name> (1,502)
BAY 1895344

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
ATR

>  <Form> (1,502)
hydrochloride

>  <CAS> (1,502)
1876467-74-1(free base)

>  <URL> (1,502)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
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  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  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  3  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  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
1504

>  <Formula> (1,503)
C21H25ClN2O2

>  <MolWeight> (1,503)
372.8884

>  <Cat> (1,503)
S8483

>  <Name> (1,503)
CBL0137(CBL-0137)

>  <Synonyms> (1,503)
CBLC137, Curaxin 137

>  <Target> (1,503)
FACT,p53,NF-¦ÊB 

>  <Form> (1,503)
hydrochloride

>  <CAS> (1,503)
1197397-89-9

>  <URL> (1,503)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/11271915322D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,504)
1505

>  <Formula> (1,504)
R

>  <Cat> (1,504)
S5104

>  <Name> (1,504)
Tea polyphenol

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Others

>  <CAS> (1,504)
84650-60-2

>  <URL> (1,504)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/11271915322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,505)
1506

>  <Formula> (1,505)
C13H22O3

>  <MolWeight> (1,505)
226.31198

>  <Cat> (1,505)
S5139

>  <Name> (1,505)
Methyl Dihydrojasmonate

>  <Synonyms> (1,505)
Hedione, Kharismal

>  <Target> (1,505)
Others

>  <Form> (1,505)
free base

>  <CAS> (1,505)
24851-98-7

>  <URL> (1,505)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/11271915322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   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
    7.2746    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    9.6995    0.0000    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
  4  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
1507

>  <Formula> (1,506)
C10H16O

>  <MolWeight> (1,506)
152.23344

>  <Cat> (1,506)
S5138

>  <Name> (1,506)
Citral

>  <Synonyms> (1,506)
Geranialdehyde

>  <Target> (1,506)
Others

>  <Form> (1,506)
free base

>  <CAS> (1,506)
5392-40-5

>  <URL> (1,506)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/11271915322D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
1508

>  <Formula> (1,507)
C8H16O2

>  <MolWeight> (1,507)
144.21144

>  <Cat> (1,507)
S3944

>  <Name> (1,507)
Valproic acid

>  <Synonyms> (1,507)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,507)
HDAC1

>  <Form> (1,507)
free base

>  <CAS> (1,507)
99-66-1

>  <URL> (1,507)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
ONC212.cdx
csChFnd80/11271915322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 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 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,508)
1509

>  <Formula> (1,508)
C24H23F3N4O

>  <MolWeight> (1,508)
440.4608296

>  <Cat> (1,508)
S8673

>  <Name> (1,508)
ONC212

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Others

>  <Form> (1,508)
free base

>  <CAS> (1,508)
1807861-48-8

>  <URL> (1,508)
http://www.selleckchem.com/products/onc212.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    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
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
1510

>  <Formula> (1,509)
C10H14O

>  <MolWeight> (1,509)
150.21756

>  <Cat> (1,509)
S3788

>  <Name> (1,509)
Carvacrol

>  <Synonyms> (1,509)
cymophenol

>  <Target> (1,509)
Others

>  <Form> (1,509)
free base

>  <CAS> (1,509)
499-75-2

>  <URL> (1,509)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,510)
1511

>  <Formula> (1,510)
C10H12O

>  <MolWeight> (1,510)
148.20168

>  <Cat> (1,510)
S3779

>  <Name> (1,510)
cis-Anethole

>  <Synonyms> (1,510)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,510)
Others

>  <Form> (1,510)
free base

>  <CAS> (1,510)
104-46-1

>  <URL> (1,510)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    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
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,511)
1512

>  <Formula> (1,511)
C10H16O

>  <MolWeight> (1,511)
152.23344

>  <Cat> (1,511)
S3853

>  <Name> (1,511)
Perillyl alcohol

>  <Synonyms> (1,511)
Perilla alcohol, Isocarveol

>  <Target> (1,511)
Others

>  <Form> (1,511)
free base

>  <CAS> (1,511)
536-59-4

>  <URL> (1,511)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/11271915322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    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  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
1513

>  <Formula> (1,512)
C16H30O

>  <MolWeight> (1,512)
238.4088

>  <Cat> (1,512)
S3871

>  <Name> (1,512)
Muscone

>  <Synonyms> (1,512)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,512)
Immunology & Inflammation

>  <Form> (1,512)
free base

>  <CAS> (1,512)
541-91-3

>  <URL> (1,512)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/11271915322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,513)
1514

>  <Formula> (1,513)
C12H20O2

>  <MolWeight> (1,513)
196.286

>  <Cat> (1,513)
S3893

>  <Name> (1,513)
Bornyl acetate

>  <Synonyms> (1,513)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,513)
Immunology & Inflammation

>  <Form> (1,513)
free base

>  <CAS> (1,513)
76-49-3

>  <URL> (1,513)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/11271915322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    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
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  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
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
1515

>  <Formula> (1,514)
C17H15N9

>  <MolWeight> (1,514)
345.3613

>  <Cat> (1,514)
S7674

>  <Name> (1,514)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,514)
Volitinib

>  <Target> (1,514)
MET

>  <Form> (1,514)
free base

>  <CAS> (1,514)
1313725-88-0

>  <URL> (1,514)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/11271915322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  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
    8.4795    2.0870    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
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,515)
1516

>  <Formula> (1,515)
C18H24O

>  <MolWeight> (1,515)
256.38256

>  <Cat> (1,515)
S3813

>  <Name> (1,515)
Bakuchiol

>  <Synonyms> (1,515)
(S)-(+)-Bakuchiol

>  <Target> (1,515)
Immunology & Inflammation related

>  <Form> (1,515)
free base

>  <CAS> (1,515)
10309-37-2

>  <URL> (1,515)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/11271915322D

 34 36  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
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
1517

>  <Formula> (1,516)
C27H30N4O3

>  <MolWeight> (1,516)
458.5521

>  <Cat> (1,516)
S8495

>  <Name> (1,516)
WT161

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
HDAC1,2,6

>  <Form> (1,516)
free base

>  <CAS> (1,516)
1206731-57-8

>  <URL> (1,516)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/11271915322D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.4012    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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314761-14-3

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FGFR4

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free base

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1702259-66-2

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Vitamin E Acetate

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58-95-7

>  <URL> (1,519)
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>  <Formula> (1,520)
C38H44N2O6

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624.76576

>  <Cat> (1,520)
S5144

>  <Name> (1,520)
Neferine

>  <Synonyms> (1,520)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,520)
Others

>  <Form> (1,520)
free base

>  <CAS> (1,520)
2292-16-2

>  <URL> (1,520)
http://www.selleckchem.com/products/neferine.html

$$$$
Takinib.cdx
csChFnd80/11271915322D

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>  <Formula> (1,521)
C18H18N4O2

>  <MolWeight> (1,521)
322.36112

>  <Cat> (1,521)
S8663

>  <Name> (1,521)
Takinib

>  <Synonyms> (1,521)
EDHS-206

>  <Target> (1,521)
TAK1,IRAK4,IRAK1

>  <Form> (1,521)
free base

>  <CAS> (1,521)
1111556-37-6

>  <URL> (1,521)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/11271915322D

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1523

>  <Formula> (1,522)
C23H27N3O5S2

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489.60758

>  <Cat> (1,522)
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CA3

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
YAP/TEAD interaction

>  <Form> (1,522)
free base

>  <CAS> (1,522)
300802-28-2

>  <URL> (1,522)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/11271915322D

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>  <Formula> (1,523)
C19H12F5N5

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>  <Name> (1,523)
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>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
BMI-1

>  <Form> (1,523)
free base

>  <CAS> (1,523)
1782970-28-8

>  <URL> (1,523)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/11271915322D

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>  <Formula> (1,524)
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>  <MolWeight> (1,524)
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>  <Cat> (1,524)
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>  <Name> (1,524)
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>  <Synonyms> (1,524)
S-Allylcysteine

>  <Target> (1,524)
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free base

>  <CAS> (1,524)
21593-77-1

>  <URL> (1,524)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/11271915322D

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    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
1526

>  <Formula> (1,525)
C20H21CaN7O7

>  <MolWeight> (1,525)
511.50144

>  <Cat> (1,525)
S5136

>  <Name> (1,525)
Calcium folinate

>  <Synonyms> (1,525)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (1,525)
Others

>  <Form> (1,525)
calcium salt

>  <CAS> (1,525)
1492-18-8

>  <URL> (1,525)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/11271915322D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
1527

>  <Formula> (1,526)
C4H9NO2S

>  <MolWeight> (1,526)
135.18476

>  <Cat> (1,526)
S4786

>  <Name> (1,526)
S-Methyl-L-cysteine

>  <Synonyms> (1,526)
 S-Methylcysteine

>  <Target> (1,526)
Others

>  <Form> (1,526)
free base

>  <CAS> (1,526)
1187-84-4

>  <URL> (1,526)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/11271915322D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,527)
1528

>  <Formula> (1,527)
C22H20N2O4

>  <MolWeight> (1,527)
376.4052

>  <Cat> (1,527)
S5111

>  <Name> (1,527)
7-Ethylcamptothecin

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
Others

>  <Form> (1,527)
free base

>  <CAS> (1,527)
78287-27-1

>  <URL> (1,527)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/11271915322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
1529

>  <Formula> (1,528)
C10H12O5

>  <MolWeight> (1,528)
212.19928

>  <Cat> (1,528)
S5113

>  <Name> (1,528)
Propyl gallate

>  <Synonyms> (1,528)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,528)
Others

>  <Form> (1,528)
free base

>  <CAS> (1,528)
121-79-9

>  <URL> (1,528)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
GO-203.cdx
csChFnd80/11271915322D

167165  0  0  0  0  0  0  0  0999 V2000
   30.5501   15.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.3514   15.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   14.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9266   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5018   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0735   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6487   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5523   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1275   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   11.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7027   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2744   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    9.6918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2884    9.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    6.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636    7.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    7.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    5.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    4.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    9.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   15.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   17.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5457   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   10.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,529)
1530

>  <Formula> (1,529)
C89H171F3N52O21S2

>  <MolWeight> (1,529)
2426.7710496

>  <Cat> (1,529)
S8674

>  <Name> (1,529)
GO-203

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
MUC-1C

>  <Form> (1,529)
trifluoroacetate

>  <CAS> (1,529)
1222186-26-6

>  <URL> (1,529)
http://www.selleckchem.com/products/go-203.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,530)
1531

>  <Formula> (1,530)
C20H24ClN3O4S

>  <MolWeight> (1,530)
437.94026

>  <Cat> (1,530)
S8692

>  <Name> (1,530)
Stenabolic (SR9009)

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (1,530)
free base

>  <CAS> (1,530)
1379686-30-2

>  <URL> (1,530)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
SHP099.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,531)
1532

>  <Formula> (1,531)
C16H20Cl3N5

>  <MolWeight> (1,531)
388.7225

>  <Cat> (1,531)
S8278

>  <Name> (1,531)
SHP099 hydrochloride

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
phosphatase

>  <Form> (1,531)
hydrochloride 

>  <CAS> (1,531)
1801747-42-1(free base)

>  <URL> (1,531)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,532)
1533

>  <Formula> (1,532)
C25H27N5O10

>  <MolWeight> (1,532)
557.50938

>  <Cat> (1,532)
S5059

>  <Name> (1,532)
Pixantrone Maleate

>  <Synonyms> (1,532)
BBR-2778

>  <Target> (1,532)
Topoisomerase

>  <Form> (1,532)
dimaleate

>  <CAS> (1,532)
144675-97-8

>  <URL> (1,532)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/11271915322D

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   10.6042   15.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935   18.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1969   18.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3158   14.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9217   14.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   10.9023    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132    8.9617    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   22.8327    8.2300    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
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 15 10  1  1  0  0  0
 11 16  1  0  0  0  0
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 12 18  1  0  0  0  0
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 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 30 23  1  1  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 34 42  1  6  0  0  0
 35 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 38 47  1  6  0  0  0
 39 48  1  0  0  0  0
 39 49  1  1  0  0  0
 40 50  1  1  0  0  0
 44 51  1  1  0  0  0
 44 52  1  0  0  0  0
 46 53  1  1  0  0  0
 48 54  1  6  0  0  0
 49 55  1  0  0  0  0
 56 51  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 59 63  1  0  0  0  0
 61 64  1  1  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  6  0  0  0
 69 72  1  0  0  0  0
 69 73  1  1  0  0  0
 70 74  1  1  0  0  0
 72 75  1  6  0  0  0
 73 76  1  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (1,533)
1534

>  <Formula> (1,533)
C42H70O35R2

>  <MolWeight> (1,533)
1134.9842

>  <Cat> (1,533)
S5083

>  <Name> (1,533)
Lentinan

>  <Synonyms> (1,533)
A823605, Bromoduline

>  <Target> (1,533)
Immunology & Inflammation related

>  <CAS> (1,533)
37339-90-5

>  <URL> (1,533)
http://selleckchem.com/products/lentinan.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/11271915322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    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
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,534)
1535

>  <Formula> (1,534)
C12H20O2

>  <MolWeight> (1,534)
196.286

>  <Cat> (1,534)
S5091

>  <Name> (1,534)
Geranyl acetate

>  <Synonyms> (1,534)
Geraniol acetate, Geranyl ethanoate

>  <Target> (1,534)
Others

>  <Form> (1,534)
free base

>  <CAS> (1,534)
105-87-3

>  <URL> (1,534)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,535)
1536

>  <Formula> (1,535)
C18H14N2O3

>  <MolWeight> (1,535)
306.31536

>  <Cat> (1,535)
S5202

>  <Name> (1,535)
Quinocetone

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Anti-infection

>  <Form> (1,535)
free base

>  <CAS> (1,535)
81810-66-4

>  <URL> (1,535)
http://selleckchem.com/products/quinocetone.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/11271915322D

 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
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,536)
1537

>  <Formula> (1,536)
C15H17FN4O3R

>  <MolWeight> (1,536)
320.3188832

>  <Cat> (1,536)
S5209

>  <Name> (1,536)
Enoxacin Sesquihydrate

>  <Synonyms> (1,536)
Enoxacin hydrate

>  <Target> (1,536)
Anti-infection

>  <Form> (1,536)
sesquihydrate

>  <CAS> (1,536)
84294-96-2

>  <URL> (1,536)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/11271915322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
1538

>  <Formula> (1,537)
C7H7NO3

>  <MolWeight> (1,537)
153.13538

>  <Cat> (1,537)
S5211

>  <Name> (1,537)
4-Aminosalicylic acid

>  <Synonyms> (1,537)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,537)
Anti-infection

>  <Form> (1,537)
free base

>  <CAS> (1,537)
65-49-6

>  <URL> (1,537)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
GDC-0810.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   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
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,538)
1539

>  <Formula> (1,538)
C26H20ClFN2O2

>  <MolWeight> (1,538)
446.9006032

>  <Cat> (1,538)
S7855

>  <Name> (1,538)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Estrogen/progestogen Receptor

>  <Form> (1,538)
free base

>  <CAS> (1,538)
1365888-06-7

>  <URL> (1,538)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5045 Nomilin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,539)
1540

>  <Formula> (1,539)
C28H34O9

>  <MolWeight> (1,539)
514.56416

>  <Cat> (1,539)
S5045

>  <Name> (1,539)
Nomilin

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Others

>  <Form> (1,539)
free base

>  <CAS> (1,539)
1063-77-0

>  <URL> (1,539)
http://selleckchem.com/products/nomilin.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/11271915322D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,540)
1541

>  <Formula> (1,540)
C23H38N6O6S

>  <MolWeight> (1,540)
526.64942

>  <Cat> (1,540)
S5074

>  <Name> (1,540)
Argatroban Monohydrate

>  <Synonyms> (1,540)
Argatroban hydrate, Argipidine

>  <Target> (1,540)
Thrombin

>  <CAS> (1,540)
141396-28-3

>  <URL> (1,540)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/11271915322D

 34 35  0  0  0  0  0  0  0  0999 V2000
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   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,541)
1542

>  <Formula> (1,541)
C21H17ClF4N4O4

>  <MolWeight> (1,541)
500.8306928

>  <Cat> (1,541)
S5077

>  <Name> (1,541)
Regorafenib Monohydrate

>  <Synonyms> (1,541)
N/A

>  <Target> (1,541)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (1,541)
monohydrate

>  <CAS> (1,541)
1019206-88-2

>  <URL> (1,541)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,542)
1543

>  <Formula> (1,542)
C19H14ClNO4

>  <MolWeight> (1,542)
355.77176

>  <Cat> (1,542)
S5249

>  <Name> (1,542)
Coptisine chloride

>  <Synonyms> (1,542)
Q-100696, NSC-119754

>  <Target> (1,542)
Others

>  <Form> (1,542)
chloride 

>  <CAS> (1,542)
6020-18-4

>  <URL> (1,542)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
SNS-314.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,543)
1544

>  <Formula> (1,543)
C18H15ClN6OS2

>  <MolWeight> (1,543)
430.9343

>  <Cat> (1,543)
S8699

>  <Name> (1,543)
SNS-314 Mesylate

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Aurora Kinase

>  <CAS> (1,543)
1057249-41-8

>  <URL> (1,543)
http://selleckchem.com/products/sns-314.html

$$$$
S4941 Farnesol.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,544)
1545

>  <Formula> (1,544)
C15H26O

>  <MolWeight> (1,544)
222.36634

>  <Cat> (1,544)
S4941

>  <Name> (1,544)
Farnesol

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
Others

>  <Form> (1,544)
free base

>  <CAS> (1,544)
4602-84-0

>  <URL> (1,544)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,545)
1546

>  <Formula> (1,545)
C10H18O

>  <MolWeight> (1,545)
154.24932

>  <Cat> (1,545)
S4957

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Linalool

>  <Synonyms> (1,545)
Phantol

>  <Target> (1,545)
NMDAR

>  <Form> (1,545)
free base

>  <CAS> (1,545)
78-70-6

>  <URL> (1,545)
http://selleckchem.com/products/linalool.html

$$$$
KPT-9274.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,546)
1547

>  <Formula> (1,546)
C35H29F3N4O3

>  <MolWeight> (1,546)
610.6249696

>  <Cat> (1,546)
S8444

>  <Name> (1,546)
KPT-9274

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
NAMPT,PAK

>  <Form> (1,546)
free base

>  <CAS> (1,546)
1643913-93-2

>  <URL> (1,546)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/11271915322D

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M  END
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>  <Cat> (1,547)
S4962

>  <Name> (1,547)
Agmatine sulfate

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
NOS

>  <CAS> (1,547)
2482-00-0

>  <URL> (1,547)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,548)
1549

>  <Formula> (1,548)
C20H18ClF2N5O3

>  <MolWeight> (1,548)
449.8384264

>  <Cat> (1,548)
S8555

>  <Name> (1,548)
Asciminib (ABL001)

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
Bcr-Abl

>  <Form> (1,548)
free base

>  <CAS> (1,548)
1492952-76-7

>  <URL> (1,548)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,549)
1550

>  <Formula> (1,549)
C23H18FN5O2

>  <MolWeight> (1,549)
415.4197232

>  <Cat> (1,549)
S8672

>  <Name> (1,549)
Tenalisib (RP6530)

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
PI3K

>  <Form> (1,549)
free base

>  <CAS> (1,549)
1639417-53-0

>  <URL> (1,549)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,550)
1551

>  <Formula> (1,550)
C25H36ClNO5

>  <MolWeight> (1,550)
466.01004

>  <Cat> (1,550)
S5027

>  <Name> (1,550)
Mebeverine Hydrochloride

>  <Synonyms> (1,550)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (1,550)
Others

>  <Form> (1,550)
hydrochloride 

>  <CAS> (1,550)
 2753-45-9

>  <URL> (1,550)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/11271915322D

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Tiamulin

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>  <Target> (1,551)
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free base

>  <CAS> (1,551)
55297-95-5

>  <URL> (1,551)
http://selleckchem.com/products/tiamulin.html

$$$$
PHTPP.cdx
csChFnd80/11271915322D

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S8686

>  <Name> (1,552)
PHTPP

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Estrogen/progestogen Receptor

>  <Form> (1,552)
free base

>  <CAS> (1,552)
805239-56-9

>  <URL> (1,552)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/11271915322D

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1554

>  <Formula> (1,553)
C28H29F3N4O4

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542.5494696

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S8690

>  <Name> (1,553)
RAF709

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Raf

>  <Form> (1,553)
free base

>  <CAS> (1,553)
1628838-42-5

>  <URL> (1,553)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,554)
1555

>  <Formula> (1,554)
C31H40O2

>  <MolWeight> (1,554)
444.6481

>  <Cat> (1,554)
S5082

>  <Name> (1,554)
 Vitamin K2

>  <Synonyms> (1,554)
menaquinone

>  <Target> (1,554)
Vitamin

>  <Form> (1,554)
free base

>  <CAS> (1,554)
863-61-6

>  <URL> (1,554)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,555)
1556

>  <Formula> (1,555)
C20H20N8Na2O5

>  <MolWeight> (1,555)
498.40294

>  <Cat> (1,555)
S5097

>  <Name> (1,555)
Methotrexate disodium

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
DHFR,Dehydrogenase

>  <Form> (1,555)
disodium salt

>  <CAS> (1,555)
7413-34-5

>  <URL> (1,555)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/11271915322D

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1557

>  <Formula> (1,556)
C12H10ClN3O

>  <MolWeight> (1,556)
247.6803

>  <Cat> (1,556)
S5306

>  <Name> (1,556)
 Forchlorfenuron

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Others

>  <Form> (1,556)
free base

>  <CAS> (1,556)
68157-60-8

>  <URL> (1,556)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5315  PRT4165.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,557)
1558

>  <Formula> (1,557)
C15H9NO2

>  <MolWeight> (1,557)
235.23746

>  <Cat> (1,557)
S5315

>  <Name> (1,557)
PRT4165

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
E3 Ligase ,BMI-1

>  <Form> (1,557)
free base

>  <CAS> (1,557)
31083-55-3

>  <URL> (1,557)
http://selleckchem.com/products/prt4165.html

$$$$
S5321 Y15.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,558)
1559

>  <Formula> (1,558)
C6H14Cl4N4

>  <MolWeight> (1,558)
284.01416

>  <Cat> (1,558)
S5321

>  <Name> (1,558)
Y15

>  <Synonyms> (1,558)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (1,558)
FAK

>  <Form> (1,558)
tetrahydrochloride 

>  <CAS> (1,558)
4506-66-5

>  <URL> (1,558)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,559)
1560

>  <Formula> (1,559)
C8H12BrNO3

>  <MolWeight> (1,559)
250.08978

>  <Cat> (1,559)
S5324

>  <Name> (1,559)
Oxidopamine (hydrobromide)

>  <Synonyms> (1,559)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (1,559)
Dopamine Receptor

>  <Form> (1,559)
hydrobromide 

>  <CAS> (1,559)
636-00-0

>  <URL> (1,559)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5313 SC66.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,560)
1561

>  <Formula> (1,560)
C18H16N2O

>  <MolWeight> (1,560)
276.33244

>  <Cat> (1,560)
S5313

>  <Name> (1,560)
SC66

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
Akt

>  <Form> (1,560)
free base

>  <CAS> (1,560)
871361-88-5

>  <URL> (1,560)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,561)
1562

>  <Formula> (1,561)
C15H24O2

>  <MolWeight> (1,561)
236.34986

>  <Cat> (1,561)
S5314

>  <Name> (1,561)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Others

>  <CAS> (1,561)
148081-72-5

>  <URL> (1,561)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,562)
1563

>  <Formula> (1,562)
C12H17N5O

>  <MolWeight> (1,562)
247.29628

>  <Cat> (1,562)
S5316

>  <Name> (1,562)
NU2058

>  <Synonyms> (1,562)
O(6)-Cyclohexylmethylguanine

>  <Target> (1,562)
CDK

>  <Form> (1,562)
free base

>  <CAS> (1,562)
161058-83-9

>  <URL> (1,562)
http://selleckchem.com/products/nu2058.html

$$$$
S5318 Acacetin.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,563)
1564

>  <Formula> (1,563)
C16H12O5

>  <MolWeight> (1,563)
284.26348

>  <Cat> (1,563)
S5318

>  <Name> (1,563)
Acacetin

>  <Synonyms> (1,563)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,563)
Immunology & Inflammation related

>  <Form> (1,563)
free base

>  <CAS> (1,563)
480-44-4

>  <URL> (1,563)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,564)
1565

>  <Formula> (1,564)
C27H32FN5O2

>  <MolWeight> (1,564)
477.5736832

>  <Cat> (1,564)
S8680

>  <Name> (1,564)
AZD1390

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
ATM/ATR

>  <Form> (1,564)
free base

>  <CAS> (1,564)
2089288-03-7

>  <URL> (1,564)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,565)
1566

>  <Formula> (1,565)
C22H25Cl2FN4O3

>  <MolWeight> (1,565)
483.3633032

>  <Cat> (1,565)
S5098

>  <Name> (1,565)
Gefitinib hydrochloride

>  <Synonyms> (1,565)
ZD1839 hydrochloride

>  <Target> (1,565)
EGFR

>  <Form> (1,565)
hydrochloride 

>  <CAS> (1,565)
184475-55-6

>  <URL> (1,565)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/11271915322D

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   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,566)
1567

>  <Formula> (1,566)
C26H33NO2

>  <MolWeight> (1,566)
391.54572

>  <Cat> (1,566)
S5233

>  <Name> (1,566)
Fenretinide

>  <Synonyms> (1,566)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
65646-68-6

>  <URL> (1,566)
http://selleckchem.com/products/fenretinide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/11271915322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0640    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4897    2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6544    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
1568

>  <Formula> (1,567)
C20H35NOS

>  <MolWeight> (1,567)
337.563

>  <Cat> (1,567)
S5271

>  <Name> (1,567)
Suloctidil

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Others

>  <Form> (1,567)
free base

>  <CAS> (1,567)
54767-75-8

>  <URL> (1,567)
http://selleckchem.com/products/suloctidil.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/11271915322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   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  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
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 25 27  1  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (1,568)
1569

>  <Formula> (1,568)
C21H21FN2O4S

>  <MolWeight> (1,568)
416.4658432

>  <Cat> (1,568)
S5286

>  <Name> (1,568)
Ramatroban

>  <Synonyms> (1,568)
BAY u 3405

>  <Target> (1,568)
Thrombin

>  <Form> (1,568)
free base

>  <CAS> (1,568)
116649-85-5

>  <URL> (1,568)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/11271915322D

 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
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4237    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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  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,569)
1570

>  <Formula> (1,569)
C9H14Cl2N6O2

>  <MolWeight> (1,569)
309.15246

>  <Cat> (1,569)
S5293

>  <Name> (1,569)
Nimustine Hydrochloride

>  <Synonyms> (1,569)
Nidran hydrochloride

>  <Target> (1,569)
DNA/RNA Synthesis

>  <Form> (1,569)
hydrochloride

>  <CAS> (1,569)
55661-38-6

>  <URL> (1,569)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/11271915322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,570)
1571

>  <Formula> (1,570)
C15H26O

>  <MolWeight> (1,570)
222.36634

>  <Cat> (1,570)
S5345

>  <Name> (1,570)
Nerolidol

>  <Synonyms> (1,570)
Peruviol

>  <Target> (1,570)
Others

>  <Form> (1,570)
free base

>  <CAS> (1,570)
7212-44-4

>  <URL> (1,570)
http://selleckchem.com/products/nerolidol.html

$$$$
S5492 Econazole.cdx
csChFnd80/11271915322D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,571)
1572

>  <Formula> (1,571)
C18H15Cl3N2O

>  <MolWeight> (1,571)
381.6835

>  <Cat> (1,571)
S5492

>  <Name> (1,571)
Econazole

>  <Synonyms> (1,571)
N/A

>  <Target> (1,571)
Anti-infection

>  <Form> (1,571)
free base

>  <CAS> (1,571)
27220-47-9

>  <URL> (1,571)
http://selleckchem.com/products/econazole.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,572)
1573

>  <Formula> (1,572)
C21H30O3

>  <MolWeight> (1,572)
330.4611

>  <Cat> (1,572)
S5508

>  <Name> (1,572)
Dehydroepiandrosterone acetate

>  <Synonyms> (1,572)
DHEA acetate, androstenolone acetate

>  <Target> (1,572)
Others

>  <Form> (1,572)
free base

>  <CAS> (1,572)
853-23-6

>  <URL> (1,572)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
bpV (HOpic).cdx
csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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  2 11  1  0  0  0  0
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  7 15  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,573)
1574

>  <Formula> (1,573)
C6H4K2NO8V

>  <MolWeight> (1,573)
347.23596

>  <Cat> (1,573)
S8651

>  <Name> (1,573)
bpV (HOpic)

>  <Synonyms> (1,573)
Bisperoxovanadium(HOpic)

>  <Target> (1,573)
PTEN

>  <Form> (1,573)
potassium 

>  <CAS> (1,573)
722494-26-0

>  <URL> (1,573)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/11271915322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,574)
1575

>  <Formula> (1,574)
C15H9BrN2O6S2

>  <MolWeight> (1,574)
457.27576

>  <Cat> (1,574)
S8250

>  <Name> (1,574)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Bcl-6

>  <CAS> (1,574)
301356-95-6

>  <URL> (1,574)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/11271915322D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,575)
1576

>  <Formula> (1,575)
C23H24Cl2FN3O3

>  <MolWeight> (1,575)
480.3593632

>  <Cat> (1,575)
S8726

>  <Name> (1,575)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
VEGFR

>  <Form> (1,575)
dihydrochloride 

>  <CAS> (1,575)
1360460-82-7

>  <URL> (1,575)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/11271915322D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 1225278-16-9

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http://selleckchem.com/products/dcc-2618.html

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PK11007.cdx
csChFnd80/11271915322D

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38275-34-2

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S3805 Stevioside.cdx
csChFnd80/11271915322D

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>  <Formula> (1,578)
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>  <MolWeight> (1,578)
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>  <Cat> (1,578)
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>  <Synonyms> (1,578)
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>  <Target> (1,578)
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free base

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57817-89-7

>  <URL> (1,578)
http://selleckchem.com/products/stevioside.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/11271915322D

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 21 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,579)
1580

>  <Formula> (1,579)
C16H16N3NaO7S2

>  <MolWeight> (1,579)
449.43391

>  <Cat> (1,579)
S4833

>  <Name> (1,579)
Cefoxitin sodium

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Anti-infection

>  <Form> (1,579)
sodium salt

>  <CAS> (1,579)
33564-30-6

>  <URL> (1,579)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/11271915322D

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    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,580)
1581

>  <Formula> (1,580)
C24H24F3N5O5S3

>  <MolWeight> (1,580)
615.6680696

>  <Cat> (1,580)
S5069

>  <Name> (1,580)
Dabrafenib Mesylate

>  <Synonyms> (1,580)
GSK2118436 Mesylate

>  <Target> (1,580)
Raf

>  <Form> (1,580)
mesylate

>  <CAS> (1,580)
1195768-06-9

>  <URL> (1,580)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/11271915322D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
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 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
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 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,581)
1582

>  <Formula> (1,581)
C17H12N2O2

>  <MolWeight> (1,581)
276.28938

>  <Cat> (1,581)
S5327

>  <Name> (1,581)
Meisoindigo

>  <Synonyms> (1,581)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (1,581)
Others

>  <Form> (1,581)
free base

>  <CAS> (1,581)
97207-47-1

>  <URL> (1,581)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/11271915322D

 46 49  0  0  0  0  0  0  0  0999 V2000
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    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  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
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
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 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
1583

>  <Formula> (1,582)
C33H39N5O7S

>  <MolWeight> (1,582)
649.75706

>  <Cat> (1,582)
S5234

>  <Name> (1,582)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,582)
Intedanib, BIBF 1120

>  <Target> (1,582)
VEGFR,FGFR,PDGFR

>  <Form> (1,582)
ethanesulfonate 

>  <CAS> (1,582)
656247-18-6

>  <URL> (1,582)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/11271915322D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
1584

>  <Formula> (1,583)
C29H31FN4O7

>  <MolWeight> (1,583)
566.5774432

>  <Cat> (1,583)
S5242

>  <Name> (1,583)
Cediranib Maleate

>  <Synonyms> (1,583)
AZD-2171 maleate

>  <Target> (1,583)
VEGFR

>  <Form> (1,583)
maleate

>  <CAS> (1,583)
 857036-77-2

>  <URL> (1,583)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5364 DY131.cdx
csChFnd80/11271915322D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 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
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
1585

>  <Formula> (1,584)
C18H21N3O2

>  <MolWeight> (1,584)
311.37824

>  <Cat> (1,584)
S5364

>  <Name> (1,584)
DY131

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Estrogen/progestogen Receptor

>  <Form> (1,584)
free base

>  <CAS> (1,584)
95167-41-2

>  <URL> (1,584)
http://selleckchem.com/products/dy131.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/11271915322D

 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> (1,585)
1586

>  <Formula> (1,585)
C9H12N2Na3O15P3

>  <MolWeight> (1,585)
550.086573

>  <Cat> (1,585)
S5384

>  <Name> (1,585)
UTP, Trisodium Salt

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
DNA/RNA Synthesis

>  <Form> (1,585)
Trisodium salt

>  <CAS> (1,585)
19817-92-6 

>  <URL> (1,585)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/11271915322D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
1587

>  <Formula> (1,586)
C3H3BrO3

>  <MolWeight> (1,586)
166.95812

>  <Cat> (1,586)
S5426

>  <Name> (1,586)
Bromopyruvic acid

>  <Synonyms> (1,586)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (1,586)
Others

>  <Form> (1,586)
free base

>  <CAS> (1,586)
1113-59-3

>  <URL> (1,586)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/11271915322D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,587)
1588

>  <Formula> (1,587)
C23H36Cl3N3O3

>  <MolWeight> (1,587)
508.90924

>  <Cat> (1,587)
S5435

>  <Name> (1,587)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (1,587)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (1,587)
Others

>  <Form> (1,587)
dihydrochloride, dihydrate

>  <CAS> (1,587)
6151-30-0

>  <URL> (1,587)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/11271915322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
1589

>  <Formula> (1,588)
C11H12O4

>  <MolWeight> (1,588)
208.21058

>  <Cat> (1,588)
S5451

>  <Name> (1,588)
Ferulic acid methyl ester

>  <Synonyms> (1,588)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,588)
Immunology & Inflammation related

>  <Form> (1,588)
free base

>  <CAS> (1,588)
149567

>  <URL> (1,588)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/11271915322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  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
  4 10  1  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  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,589)
1590

>  <Formula> (1,589)
C20H14ClNO4

>  <MolWeight> (1,589)
367.78246

>  <Cat> (1,589)
S5452

>  <Name> (1,589)
Sanguinarine chloride

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
phosphatase

>  <Form> (1,589)
chloride 

>  <CAS> (1,589)
5578-73-4

>  <URL> (1,589)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/11271915322D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677    7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2160    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  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
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
1591

>  <Formula> (1,590)
C42H68O13

>  <MolWeight> (1,590)
780.98152

>  <Cat> (1,590)
S5454

>  <Name> (1,590)
Saikosaponin D

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
ATPase

>  <Form> (1,590)
free base

>  <CAS> (1,590)
20874-52-6

>  <URL> (1,590)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/11271915322D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,591)
1592

>  <Formula> (1,591)
C29H36O15

>  <MolWeight> (1,591)
624.58714

>  <Cat> (1,591)
S5458

>  <Name> (1,591)
Verbascoside

>  <Synonyms> (1,591)
Acteoside, Kusaginin

>  <Target> (1,591)
Immunology & Inflammation related

>  <Form> (1,591)
free base

>  <CAS> (1,591)
61276-17-3

>  <URL> (1,591)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,592)
1593

>  <Formula> (1,592)
C15H22O9

>  <MolWeight> (1,592)
346.32978

>  <Cat> (1,592)
S5459

>  <Name> (1,592)
Aucubin

>  <Synonyms> (1,592)
Rhinanthin

>  <Target> (1,592)
Immunology & Inflammation related

>  <Form> (1,592)
free base

>  <CAS> (1,592)
479-98-1

>  <URL> (1,592)
http://selleckchem.com/products/aucubin.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/11271915322D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
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 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,593)
1594

>  <Formula> (1,593)
C20H16O5

>  <MolWeight> (1,593)
336.33804

>  <Cat> (1,593)
S5464

>  <Name> (1,593)
Psoralidin

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Estrogen/progestogen Receptor

>  <Form> (1,593)
free base

>  <CAS> (1,593)
18642-23-4

>  <URL> (1,593)
http://selleckchem.com/products/psoralidin.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/11271915322D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,594)
1595

>  <Formula> (1,594)
C18H23ClN2

>  <MolWeight> (1,594)
302.84162

>  <Cat> (1,594)
S5485

>  <Name> (1,594)
Desipramine Hydrochloride

>  <Synonyms> (1,594)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (1,594)
5-HT Receptor

>  <Form> (1,594)
hydrochloride 

>  <CAS> (1,594)
 58-28-6

>  <URL> (1,594)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,595)
1596

>  <Formula> (1,595)
C5H10O5

>  <MolWeight> (1,595)
150.1299

>  <Cat> (1,595)
S5544

>  <Name> (1,595)
D-Ribose

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Others

>  <Form> (1,595)
free base

>  <CAS> (1,595)
 50-69-1

>  <URL> (1,595)
http://selleckchem.com/products/d-ribose.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,596)
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S5551

>  <Name> (1,596)
6-Paradol

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Others

>  <Form> (1,596)
free base

>  <CAS> (1,596)
27113-22-0

>  <URL> (1,596)
http://selleckchem.com/products/6-paradol.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,597)
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S5582

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Cytarabine hydrochloride

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
DNA/RNA Synthesis

>  <Form> (1,597)
hydrochloride 

>  <CAS> (1,597)
69-74-9

>  <URL> (1,597)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
UM-164.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,598)
1599

>  <Formula> (1,598)
C30H31F3N8O3S

>  <MolWeight> (1,598)
640.6791496

>  <Cat> (1,598)
S8706

>  <Name> (1,598)
UM-164

>  <Synonyms> (1,598)
N/A

>  <Target> (1,598)
Src,p38 MAPK

>  <Form> (1,598)
free base

>  <CAS> (1,598)
903564-48-7

>  <URL> (1,598)
http://selleckchem.com/products/um-164.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,599)
1600

>  <Formula> (1,599)
C20H18O6

>  <MolWeight> (1,599)
354.35332

>  <Cat> (1,599)
S3934

>  <Name> (1,599)
Acetyl Resveratrol

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
Sirt12

>  <Form> (1,599)
free base

>  <CAS> (1,599)
42206-94-0

>  <URL> (1,599)
http://selleckchem.com/products/.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,600)
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>  <Formula> (1,600)
C9H10N2O5

>  <MolWeight> (1,600)
226.1861

>  <Cat> (1,600)
S4984

>  <Name> (1,600)
2,2'-Cyclouridine

>  <Target> (1,600)
Others

>  <Form> (1,600)
free base

>  <CAS> (1,600)
3736-77-4

>  <URL> (1,600)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/11271915322D

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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
1602

>  <Formula> (1,601)
C28H23ClF3N7O

>  <MolWeight> (1,601)
565.9767296

>  <Cat> (1,601)
S5205

>  <Name> (1,601)
Nilotinib hydrochloride

>  <Synonyms> (1,601)
AMN-107 HCl

>  <Target> (1,601)
Bcr-Abl

>  <Form> (1,601)
hydrochloride 

>  <CAS> (1,601)
923288-95-3

>  <URL> (1,601)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/11271915322D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,602)
1603

>  <Formula> (1,602)
C22H23ClN4O7S

>  <MolWeight> (1,602)
522.95862

>  <Cat> (1,602)
S5240

>  <Name> (1,602)
lenvatinib Mesylate

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
VEGFR

>  <Form> (1,602)
Mesylate

>  <CAS> (1,602)
 857890-39-2

>  <URL> (1,602)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/11271915322D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    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
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,603)
1604

>  <Formula> (1,603)
C22H28FN4O6P

>  <MolWeight> (1,603)
494.4530842

>  <Cat> (1,603)
S5272

>  <Name> (1,603)
Toceranib phosphate

>  <Synonyms> (1,603)
SU11654

>  <Target> (1,603)
PDGFR¦Â

>  <Form> (1,603)
phosphate 

>  <CAS> (1,603)
874819-74-6

>  <URL> (1,603)
http://selleckchem.com/products/.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/11271915322D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
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 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
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  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
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 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
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 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
1605

>  <Formula> (1,604)
C15H18N8O5

>  <MolWeight> (1,604)
390.35402

>  <Cat> (1,604)
S5358

>  <Name> (1,604)
Regadenoson

>  <Synonyms> (1,604)
CVT-3146, Lexiscan

>  <Target> (1,604)
Adenosine Receptor

>  <Form> (1,604)
free base

>  <CAS> (1,604)
313348-27-5  

>  <URL> (1,604)
http://selleckchem.com/products/regadenoson.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/11271915322D

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82508-31-4 

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

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csChFnd80/11271915322D

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2095393-15-8

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

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>  <Cat> (1,608)
S8694

>  <Name> (1,608)
CID16020046 (CID 16020046)

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
GPR55

>  <Form> (1,608)
free base

>  <CAS> (1,608)
834903-43-4

>  <URL> (1,608)
http://selleckchem.com/products/.html

$$$$

csChFnd80/11271915322D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,609)
1610

>  <Formula> (1,609)
R

>  <Cat> (1,609)
S5415

>  <Name> (1,609)
Enoxaparin sodium

>  <Form> (1,609)
free base

>  <CAS> (1,609)
679809-58-6

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/11271915322D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
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  6  9  1  1  0  0  0
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 15 16  1  0  0  0  0
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 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
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 53  1  1  0  0  0  0
 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
1611

>  <Formula> (1,610)
C42H68O13

>  <MolWeight> (1,610)
780.98152

>  <Cat> (1,610)
S5466

>  <Name> (1,610)
Saikosaponin A

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
NF-¦ÊB

>  <Form> (1,610)
free base

>  <CAS> (1,610)
20736-09-8

>  <URL> (1,610)
http://selleckchem.com/products/.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/11271915322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6350    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8400    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8440    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8434    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,611)
1612

>  <Formula> (1,611)
C11H16N4O4

>  <MolWeight> (1,611)
268.26914

>  <Cat> (1,611)
S5651

>  <Name> (1,611)
Dexrazoxane

>  <Synonyms> (1,611)
ICRF-187

>  <Target> (1,611)
Others

>  <Form> (1,611)
free base

>  <CAS> (1,611)
24584-09-6

>  <URL> (1,611)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/11271915322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,612)
1613

>  <Formula> (1,612)
C9H8ClN5S

>  <MolWeight> (1,612)
253.71132

>  <Cat> (1,612)
S5537

>  <Name> (1,612)
Tizanidine

>  <CAS> (1,612)
51322-75-9

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/11271915322D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,613)
1614

>  <Formula> (1,613)
C30H34N8O3

>  <MolWeight> (1,613)
554.64276

>  <Cat> (1,613)
S8724

>  <Name> (1,613)
Lazertinib (YH25448,GNS-1480)

>  <Form> (1,613)
free base

>  <CAS> (1,613)
1903008-80-9

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/11271915322D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,614)
1615

>  <Formula> (1,614)
C9H10O5

>  <MolWeight> (1,614)
198.1727

>  <Cat> (1,614)
S5550

>  <Name> (1,614)
Ethyl gallate

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
NF-¦ÊB

>  <CAS> (1,614)
831-61-8

>  <URL> (1,614)
http://selleckchem.com/products/.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,615)
1616

>  <Formula> (1,615)
C43H67N11O12S2

>  <MolWeight> (1,615)
994.18858

>  <Cat> (1,615)
P1025

>  <Name> (1,615)
Atosiban Acetate

>  <Form> (1,615)
Acetate

>  <CAS> (1,615)
90779-69-4

>  <URL> (1,615)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/11271915322D

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,616)
1617

>  <Formula> (1,616)
C59H84N16O12

>  <MolWeight> (1,616)
1209.39826

>  <Cat> (1,616)
P1013

>  <Name> (1,616)
Leuprorelin Acetate

>  <Target> (1,616)
5-alpha Reductase

>  <CAS> (1,616)
53714-56-0

>  <URL> (1,616)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,617)
1618

>  <Formula> (1,617)
C57H79N17O15

>  <MolWeight> (1,617)
1242.34206

>  <Cat> (1,617)
P1026

>  <Name> (1,617)
Gonadorelin Acetate

>  <Target> (1,617)
5-alpha Reductase

>  <CAS> (1,617)
71447-49-9

>  <URL> (1,617)
http://selleckchem.com/products/gonadorelin-acetate.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,618)
1619

>  <Formula> (1,618)
C52H75N13O14

>  <MolWeight> (1,618)
1106.2306

>  <Cat> (1,618)
P1085

>  <Name> (1,618)
Angiotensin II human Acetate

>  <Target> (1,618)
Gq

>  <CAS> (1,618)
68521-88-0

>  <URL> (1,618)
http://selleckchem.com/products/.html

$$$$

csChFnd80/11271915322D

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 76 78  2  0  0  0  0
M  END
>  <Mol_ID> (1,619)
1620

>  <Formula> (1,619)
C48H68N14O14S2

>  <MolWeight> (1,619)
1129.26892

>  <Cat> (1,619)
P1084

>  <Name> (1,619)
Desmopressin Acetate

>  <Synonyms> (1,619)
DDAVP

>  <Target> (1,619)
V2 receptors

>  <CAS> (1,619)
16679-58-6(free base)

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/11271915322D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,620)
1621

>  <Formula> (1,620)
C9H6O3

>  <MolWeight> (1,620)
162.14214

>  <Cat> (1,620)
S9364

>  <Name> (1,620)
6-Hydroxycoumarin

>  <Form> (1,620)
free base

>  <CAS> (1,620)
6093-68-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  5 22  1  1  0  0  0
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  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,621)
1622

>  <Formula> (1,621)
C15H24N2O2

>  <MolWeight> (1,621)
264.36326

>  <Cat> (1,621)
S9384

>  <Name> (1,621)
Sophocarpine Monohydrate

>  <Form> (1,621)
free base

>  <CAS> (1,621)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/11271915322D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  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
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
1623

>  <Formula> (1,622)
C16H12O5

>  <MolWeight> (1,622)
284.26348

>  <Cat> (1,622)
S9387

>  <Name> (1,622)
Maackiain

>  <CAS> (1,622)
19908-48-6

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/11271915322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,623)
1624

>  <Formula> (1,623)
C16H15NO4

>  <MolWeight> (1,623)
285.2946

>  <Cat> (1,623)
S9395

>  <Name> (1,623)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Form> (1,623)
free base

>  <CAS> (1,623)
132201-33-3

$$$$
S9404 Pristimerin.cdx
csChFnd80/11271915322D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    5.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8944    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5100    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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17086-76-9

$$$$
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free base

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38647-11-9

$$$$
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csChFnd80/11271915322D

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2174-59-6

$$$$
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free base

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20086-06-0

$$$$
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604-80-8

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/11271915322D

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free base

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30045-16-0

$$$$
S9434 8-Gingerol.cdx
csChFnd80/11271915322D

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S9434

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Gingerol

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free base

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23513-08-8

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/11271915322D

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2'-Deoxyguanosine

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free base

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961-07-9

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/11271915322D

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Homoharringtonine

>  <CAS> (1,636)
26833-87-4

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,637)
1638

>  <Formula> (1,637)
C36H62O8

>  <MolWeight> (1,637)
622.87268

>  <Cat> (1,637)
S9023

>  <Name> (1,637)
20S-Ginsenoside Rh2

>  <Form> (1,637)
free base

>  <CAS> (1,637)
78214-33-2

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,638)
1639

>  <Formula> (1,638)
C38H46O8

>  <MolWeight> (1,638)
630.76704

>  <Cat> (1,638)
S9031

>  <Name> (1,638)
Gambogenic acid

>  <Form> (1,638)
free base

>  <CAS> (1,638)
173932-75-7

$$$$
S9043 6-Shogaol.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,639)
1640

>  <Formula> (1,639)
C17H24O3

>  <MolWeight> (1,639)
276.37066

>  <Cat> (1,639)
S9043

>  <Name> (1,639)
6-Shogaol

>  <Form> (1,639)
free base

>  <CAS> (1,639)
555-66-8

$$$$
S9052 Auraptene.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,640)
1641

>  <Formula> (1,640)
C19H22O3

>  <MolWeight> (1,640)
298.37618

>  <Cat> (1,640)
S9052

>  <Name> (1,640)
Auraptene

>  <Form> (1,640)
free base

>  <CAS> (1,640)
495-02-3

$$$$
S9057 Sinigrin.cdx
csChFnd80/11271915322D

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>  <Form> (1,641)
free base

>  <CAS> (1,641)
3952-98-5

$$$$
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>  <Mol_ID> (1,642)
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>  <Formula> (1,642)
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>  <MolWeight> (1,642)
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>  <Cat> (1,642)
S9061

>  <Name> (1,642)
Hydroxy safflor yellow A

>  <Form> (1,642)
free base

>  <CAS> (1,642)
78281-02-4

$$$$
S9063 Harringtonine.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,643)
1644

>  <Formula> (1,643)
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>  <MolWeight> (1,643)
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>  <Cat> (1,643)
S9063

>  <Name> (1,643)
Harringtonine

>  <Form> (1,643)
free base

>  <CAS> (1,643)
26833-85-2

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/11271915322D

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102115-79-7

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free base

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70872-29-6

$$$$
S9072 Sweroside.cdx
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14215-86-2

$$$$
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csChFnd80/11271915322D

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1072-93-1

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17306-46-6

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$$$$
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>  <Form> (1,655)
free base

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41059-79-4

$$$$
S9110 Morin.cdx
csChFnd80/11271915322D

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>  <MolWeight> (1,656)
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>  <Cat> (1,656)
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>  <Name> (1,656)
Morin

>  <Form> (1,656)
free base

>  <CAS> (1,656)
480-16-0

$$$$
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free base

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50773-41-6

$$$$
S9115 Wogonoside.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,658)
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C22H20O11

>  <MolWeight> (1,658)
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>  <Cat> (1,658)
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Wogonoside

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free base

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51059-44-0

$$$$
S9120 Scutellarein.cdx
csChFnd80/11271915322D

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1660

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>  <MolWeight> (1,659)
286.2363

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S9120

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529-53-3

$$$$
S9122 Tectorigenin.cdx
csChFnd80/11271915322D

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1661

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C16H12O6

>  <MolWeight> (1,660)
300.26288

>  <Cat> (1,660)
S9122

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Tectorigenin

>  <Form> (1,660)
free base

>  <CAS> (1,660)
548-77-6

$$$$
S9125 Apigetrin.cdx
csChFnd80/11271915322D

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M  END
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Apigetrin

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free base

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578-74-5

$$$$
S9126 Schizandrol B.cdx
csChFnd80/11271915322D

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>  <Mol_ID> (1,662)
1663

>  <Formula> (1,662)
C23H28O7

>  <MolWeight> (1,662)
416.46422

>  <Cat> (1,662)
S9126

>  <Name> (1,662)
Schizandrol B

>  <Form> (1,662)
free base

>  <CAS> (1,662)
58546-54-6

$$$$
S9127 Carnosol.cdx
csChFnd80/11271915322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,663)
1664

>  <Formula> (1,663)
C20H26O4

>  <MolWeight> (1,663)
330.41804

>  <Cat> (1,663)
S9127

>  <Name> (1,663)
Carnosol

>  <Form> (1,663)
free base

>  <CAS> (1,663)
5957-80-2

$$$$
S9133 Chicoric acid.cdx
csChFnd80/11271915322D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,664)
1665

>  <Formula> (1,664)
C22H18O12

>  <MolWeight> (1,664)
474.37112

>  <Cat> (1,664)
S9133

>  <Name> (1,664)
Chicoric acid

>  <Form> (1,664)
free base

>  <CAS> (1,664)
70831-56-0

$$$$
S9135 Artemisic acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,665)
1666

>  <Formula> (1,665)
C15H22O2

>  <MolWeight> (1,665)
234.33398

>  <Cat> (1,665)
S9135

>  <Name> (1,665)
Artemisic acid

>  <Form> (1,665)
free base

>  <CAS> (1,665)
80286-58-4

$$$$
S9137 Erianin.cdx
csChFnd80/11271915322D

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$$$$
S9141 Berbamine.cdx
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478-61-5

$$$$
S9148 Peiminine.cdx
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$$$$
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13137-64-9

$$$$
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480-11-5

$$$$
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786593-06-4

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M  END
>  <Mol_ID> (1,681)
1682

>  <Formula> (1,681)
C47H51NO14

>  <MolWeight> (1,681)
853.90614

>  <Cat> (1,681)
S9265

>  <Name> (1,681)
7-Epitaxol

>  <CAS> (1,681)
105454-04-4

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,682)
1683

>  <Formula> (1,682)
C20H18O5

>  <MolWeight> (1,682)
338.35392

>  <Cat> (1,682)
S9280

>  <Name> (1,682)
Demethoxycurcumin

>  <Form> (1,682)
free base

>  <CAS> (1,682)
22608-11-3

$$$$
S9288 Casticin.cdx
csChFnd80/11271915322D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,683)
1684

>  <Formula> (1,683)
C19H18O8

>  <MolWeight> (1,683)
374.34142

>  <Cat> (1,683)
S9288

>  <Name> (1,683)
Casticin

>  <Form> (1,683)
free base

>  <CAS> (1,683)
479-91-4

$$$$
S9289 Astragalin.cdx
csChFnd80/11271915322D

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123948-87-8

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/11271915322D

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C49H66N10O10S2

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>  <Name> (1,692)
Octreotide Acetate

>  <Form> (1,692)
Acetate

>  <CAS> (1,692)
79517-01-4

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/11271915322D

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>  <Formula> (1,693)
C6H12ClNO3

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Methyl Aminolevulinate Hydrochloride

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Others

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free base

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79416-27-6 

>  <URL> (1,693)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/11271915322D

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1695

>  <Formula> (1,694)
C19H17N2NaO4S

>  <MolWeight> (1,694)
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>  <Cat> (1,694)
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>  <Name> (1,694)
Parecoxib Sodium

>  <Target> (1,694)
calcium channel

>  <Form> (1,694)
free base

>  <CAS> (1,694)
198470-85-8

>  <URL> (1,694)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/11271915322D

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Tobramycin sulfate

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free base

>  <CAS> (1,695)
79645-27-5

$$$$
S5592 Vitamin A.cdx
csChFnd80/11271915322D

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Vitamin A

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Others

>  <Form> (1,696)
free base

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68-26-8

>  <URL> (1,696)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/11271915322D

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 Moxifloxacin

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free base

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151096-09-2

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/11271915322D

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>  <Formula> (1,698)
C21H20ClN3O3S

>  <MolWeight> (1,698)
429.9198

>  <Cat> (1,698)
S5627

>  <Name> (1,698)
Amsacrine hydrochloride

>  <Target> (1,698)
Others

>  <Form> (1,698)
free base

>  <CAS> (1,698)
54301-15-4

>  <URL> (1,698)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/11271915322D

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>  <Formula> (1,699)
C15H22N2O

>  <MolWeight> (1,699)
246.34798

>  <Cat> (1,699)
S5392

>  <Name> (1,699)
Mepivacaine

>  <Target> (1,699)
Sodium Channel

>  <Form> (1,699)
free base

>  <CAS> (1,699)
96-88-8 

>  <URL> (1,699)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/11271915322D

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?0.5H2O?
M  END
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1701

>  <Formula> (1,700)
C24H29N2O8PR

>  <MolWeight> (1,700)
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>  <Cat> (1,700)
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>  <Name> (1,700)
Carvedilol Phosphate

>  <Target> (1,700)
Others

>  <Form> (1,700)
free base

>  <CAS> (1,700)
610309-89-2 

>  <URL> (1,700)
http://selleckchem.com/products/.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/11271915322D

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>  <Formula> (1,701)
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>  <MolWeight> (1,701)
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>  <Cat> (1,701)
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>  <Name> (1,701)
Fluorescein

>  <Target> (1,701)
Fluorescent Dyes/Probes

>  <Form> (1,701)
free base

>  <CAS> (1,701)
153954

>  <URL> (1,701)
http://selleckchem.com/products/.html
http://selleckchem.com/products/.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,702)
1703

>  <Formula> (1,702)
C18H18O5

>  <MolWeight> (1,702)
314.33252

>  <Cat> (1,702)
S5600

>  <Name> (1,702)
Flavokawain A

>  <Target> (1,702)
ABCG2

>  <Form> (1,702)
free base

>  <CAS> (1,702)
3420-72-2

>  <URL> (1,702)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,703)
1704

>  <Formula> (1,703)
C17H26N2O

>  <MolWeight> (1,703)
274.40114

>  <Cat> (1,703)
S5504

>  <Name> (1,703)
Ropivacaine

>  <Target> (1,703)
Potassium Channel

>  <CAS> (1,703)
84057-95-4

>  <URL> (1,703)
http://selleckchem.com/products/.html

$$$$
S5644 Ceftriaxone Sodium.cdx
csChFnd80/11271915322D

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 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,704)
1705

>  <Formula> (1,704)
C18H16N8Na2O7S3

>  <MolWeight> (1,704)
598.54358

>  <Cat> (1,704)
S5644

>  <Name> (1,704)
Ceftriaxone Sodium

>  <Target> (1,704)
Others

>  <Form> (1,704)
free base

>  <CAS> (1,704)
74578-69-1

>  <URL> (1,704)
http://selleckchem.com/products/.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/11271915322D

 30 29  0  0  0  0  0  0  0  0999 V2000
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A   30
n
M  END
>  <Mol_ID> (1,705)
1706

>  <Formula> (1,705)
C14H20NNaO11R

>  <MolWeight> (1,705)
401.29847

>  <Cat> (1,705)
S5650

>  <Name> (1,705)
Sodium Hyaluronate

>  <Target> (1,705)
Others

>  <Form> (1,705)
free base

>  <CAS> (1,705)
9067-32-7

>  <URL> (1,705)
http://selleckchem.com/products/.html

$$$$
S9038 Calycosin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,706)
1707

>  <Formula> (1,706)
C16H12O5

>  <MolWeight> (1,706)
284.26348

>  <Cat> (1,706)
S9038

>  <Name> (1,706)
Calycosin

>  <Form> (1,706)
free base

>  <CAS> (1,706)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,707)
1708

>  <Formula> (1,707)
C30H48O4

>  <MolWeight> (1,707)
472.69972

>  <Cat> (1,707)
S9041

>  <Name> (1,707)
Corosolic acid

>  <Form> (1,707)
free base

>  <CAS> (1,707)
4547-24-4

$$$$
S9032 Sanguinarine.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,708)
1709

>  <Formula> (1,708)
C20H14NO4+

>  <MolWeight> (1,708)
332.32946

>  <Cat> (1,708)
S9032

>  <Name> (1,708)
Sanguinarine

>  <Form> (1,708)
free base

>  <CAS> (1,708)
2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,709)
1710

>  <Formula> (1,709)
C36H62O8

>  <MolWeight> (1,709)
622.87268

>  <Cat> (1,709)
S9036

>  <Name> (1,709)
(20R)Ginsenoside Rh2

>  <Form> (1,709)
free base

>  <CAS> (1,709)
112246-15-8

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,710)
1711

>  <Formula> (1,710)
C30H48O4

>  <MolWeight> (1,710)
472.69972

>  <Cat> (1,710)
S9009

>  <Name> (1,710)
23-Hydroxybetulinic acid

>  <Form> (1,710)
free base

>  <CAS> (1,710)
85999-40-2

$$$$
S9017 Columbianadin.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,711)
1712

>  <Formula> (1,711)
C19H20O5

>  <MolWeight> (1,711)
328.3591

>  <Cat> (1,711)
S9017

>  <Name> (1,711)
Columbianadin

>  <Form> (1,711)
free base

>  <CAS> (1,711)
5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/11271915322D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,712)
1713

>  <Formula> (1,712)
C21H20O11

>  <MolWeight> (1,712)
448.3769

>  <Cat> (1,712)
S9018

>  <Name> (1,712)
Luteoloside

>  <Form> (1,712)
free base

>  <CAS> (1,712)
1268798

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/11271915322D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,713)
1714

>  <Formula> (1,713)
C42H72O13

>  <MolWeight> (1,713)
785.01328

>  <Cat> (1,713)
S9022

>  <Name> (1,713)
20S-Ginsenoside Rg3

>  <Form> (1,713)
free base

>  <CAS> (1,713)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,714)
1715

>  <Formula> (1,714)
C30H48O4

>  <MolWeight> (1,714)
472.69972

>  <Cat> (1,714)
S9040

>  <Name> (1,714)
Maslinic acid

>  <Form> (1,714)
free base

>  <CAS> (1,714)
4373-41-5

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/11271915322D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,715)
1716

>  <Formula> (1,715)
C18H16O5

>  <MolWeight> (1,715)
312.31664

>  <Cat> (1,715)
S9328

>  <Name> (1,715)
5,6,7-Trimethoxyflavone

>  <Form> (1,715)
free base

>  <CAS> (1,715)
973-67-1

$$$$
S5067 Losartan.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,716)
1717

>  <Formula> (1,716)
C22H23ClN6O

>  <MolWeight> (1,716)
422.91062

>  <Cat> (1,716)
S5067

>  <Name> (1,716)
Losartan

>  <Target> (1,716)
Angiotensin Receptor

>  <Form> (1,716)
free base

>  <CAS> (1,716)
114798-26-4

>  <URL> (1,716)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,717)
1718

>  <Formula> (1,717)
C43H44ClFN4O11S3

>  <MolWeight> (1,717)
943.4760632

>  <Cat> (1,717)
S5241

>  <Name> (1,717)
Lapatinib ditosylate monohydrate

>  <Synonyms> (1,717)
Tykerb Ditosylate

>  <Target> (1,717)
Others

>  <Form> (1,717)
ditosylate monohydrate

>  <CAS> (1,717)
388082-78-8

>  <URL> (1,717)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,718)
1719

>  <Formula> (1,718)
C22H27Cl2N7O2S

>  <MolWeight> (1,718)
524.46648

>  <Cat> (1,718)
S5254

>  <Name> (1,718)
Dasatinib hydrochloride

>  <Synonyms> (1,718)
BMS 354825 hydrochloride

>  <Target> (1,718)
Abl/Src

>  <Form> (1,718)
hydrochloride 

>  <CAS> (1,718)
854001-07-3

>  <URL> (1,718)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,719)
1720

>  <Formula> (1,719)
C21H33N3O4

>  <MolWeight> (1,719)
391.50442

>  <Cat> (1,719)
S8660

>  <Name> (1,719)
GI254023X

>  <Synonyms> (1,719)
GI 4023

>  <Target> (1,719)
Immunology & Inflammation related

>  <Form> (1,719)
free base

>  <CAS> (1,719)
260264-93-5

>  <URL> (1,719)
http://selleckchem.com/products/gi254023x.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,720)
1721

>  <Formula> (1,720)
C22H24N3NaO7S

>  <MolWeight> (1,720)
497.49663

>  <Cat> (1,720)
S5657

>  <Name> (1,720)
Ertapenem sodium

>  <Synonyms> (1,720)
MK826

>  <Target> (1,720)
Anti-infection

>  <Form> (1,720)
sodium salt

>  <CAS> (1,720)
153773-82-1

>  <URL> (1,720)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/11271915322D

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6533-00-2 

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http://selleckchem.com/products/abemaciclib.html

$$$$
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1231929-97-7 

>  <URL> (1,722)
http://selleckchem.com/products/abemaciclib.html

$$$$
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free base

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968-81-0

>  <URL> (1,723)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/11271915322D

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VEGFRs

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1194506-26-7

>  <URL> (1,724)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
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1252003-15-8

>  <URL> (1,725)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/11271915322D

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C18H18O2

>  <MolWeight> (1,726)
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S1858

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Dienestrol 

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Restrol

>  <Target> (1,726)
Others

>  <Form> (1,726)
Free Base

>  <CAS> (1,726)
84-17-3

>  <URL> (1,726)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

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1728

>  <Formula> (1,727)
C20H34AuO9PS

>  <MolWeight> (1,727)
678.483871

>  <Cat> (1,727)
S4307

>  <Name> (1,727)
Auranofin

>  <Synonyms> (1,727)
SKF39162

>  <Target> (1,727)
Others

>  <Form> (1,727)
Free Base

>  <CAS> (1,727)
34031-32-8

>  <URL> (1,727)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/11271915322D

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1729

>  <Formula> (1,728)
C33H44BrN5O8S

>  <MolWeight> (1,728)
750.70016

>  <Cat> (1,728)
S4309

>  <Name> (1,728)
Bromocriptine Mesylate

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
Others

>  <Form> (1,728)
Mesylate

>  <CAS> (1,728)
22260-51-1

>  <URL> (1,728)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

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>  <Mol_ID> (1,729)
1730

>  <Formula> (1,729)
C9H7NO

>  <MolWeight> (1,729)
145.15798

>  <Cat> (1,729)
S4547

>  <Name> (1,729)
8-Hydroxyquinoline

>  <Synonyms> (1,729)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (1,729)
Anti-infection

>  <Form> (1,729)
Free Base

>  <CAS> (1,729)
148-24-3

>  <URL> (1,729)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

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   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   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
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  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 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  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
1731

>  <Formula> (1,730)
C29H37N7O5S

>  <MolWeight> (1,730)
595.71298

>  <Cat> (1,730)
S5078

>  <Name> (1,730)
Osimertinib mesylate

>  <Synonyms> (1,730)
AZD9291 mesylate

>  <Target> (1,730)
EGFR

>  <Form> (1,730)
mesylate

>  <CAS> (1,730)
1421373-66-1

>  <URL> (1,730)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/11271915322D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,731)
1732

>  <Formula> (1,731)
C19H17N4NaO2S

>  <MolWeight> (1,731)
388.41865

>  <Cat> (1,731)
S5502

>  <Name> (1,731)
Ilaprazole sodium

>  <Synonyms> (1,731)
IY-81149 sodium

>  <Target> (1,731)
Proton Pump

>  <Form> (1,731)
Sodium Salt

>  <CAS> (1,731)
172152-50-0

>  <URL> (1,731)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/11271915322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,732)
1733

>  <Formula> (1,732)
C13H12Cl2O4

>  <MolWeight> (1,732)
303.13798

>  <Cat> (1,732)
S5561

>  <Name> (1,732)
Ethacrynic Acid

>  <Synonyms> (1,732)
N/A

>  <Target> (1,732)
Others

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
58-54-8

>  <URL> (1,732)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/11271915322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
1734

>  <Formula> (1,733)
C17H18N3NaO3S

>  <MolWeight> (1,733)
367.39789

>  <Cat> (1,733)
S5658

>  <Name> (1,733)
Omeprazole Sodium

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
Proton Pump

>  <Form> (1,733)
Sodium Salt

>  <CAS> (1,733)
95510-70-6

>  <URL> (1,733)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/11271915322D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  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 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
1735

>  <Formula> (1,734)
C16H21Cl2N3

>  <MolWeight> (1,734)
326.26404

>  <Cat> (1,734)
S5670

>  <Name> (1,734)
Chloropyramine hydrochloride

>  <Synonyms> (1,734)
Halopyramine hydrochloride

>  <Target> (1,734)
Histamine Receptor

>  <Form> (1,734)
hydrochloride

>  <CAS> (1,734)
6170-42-9

>  <URL> (1,734)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/11271915322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  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
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 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
1736

>  <Formula> (1,735)
C6H7N5O3

>  <MolWeight> (1,735)
197.15148

>  <Cat> (1,735)
S5677

>  <Name> (1,735)
Xanthopterin Hydrate

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
Others

>  <Form> (1,735)
Hydrate

>  <CAS> (1,735)
5979-01-1

>  <URL> (1,735)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/11271915322D

 37 34  0  0  0  0  0  0  0  0999 V2000
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   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    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
  3  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  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,736)
1737

>  <Formula> (1,736)
C22H40N2O12S

>  <MolWeight> (1,736)
556.6242

>  <Cat> (1,736)
S5683

>  <Name> (1,736)
Isoproterenol sulfate dihydrate

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Adrenergic Receptor

>  <Form> (1,736)
dihydrate

>  <CAS> (1,736)
299-95-6

>  <URL> (1,736)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/11271915322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
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 10 14  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
1738

>  <Formula> (1,737)
C15H14O3

>  <MolWeight> (1,737)
242.26986

>  <Cat> (1,737)
S5684

>  <Name> (1,737)
Lapachol

>  <Synonyms> (1,737)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (1,737)
Anti-infection

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
84-79-7

>  <URL> (1,737)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/11271915322D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,738)
1739

>  <Formula> (1,738)
C15H8N2O2

>  <MolWeight> (1,738)
248.23622

>  <Cat> (1,738)
S5686

>  <Name> (1,738)
Tryptanthrin

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
Immunology & Inflamm

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
13220-57-0

>  <URL> (1,738)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/11271915322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2011    2.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6853    1.2491    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  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  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  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
 27 23  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
M  END
>  <Mol_ID> (1,739)
1740

>  <Formula> (1,739)
C20H24Cl2N2O3

>  <MolWeight> (1,739)
411.32216

>  <Cat> (1,739)
S5737

>  <Name> (1,739)
Diclofenac Epolamine

>  <Synonyms> (1,739)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (1,739)
Immunology & Inflamm

>  <Form> (1,739)
Epolamine

>  <CAS> (1,739)
119623-66-4

>  <URL> (1,739)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/11271915322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,740)
1741

>  <Formula> (1,740)
C17H19ClN2S

>  <MolWeight> (1,740)
318.86416

>  <Cat> (1,740)
S5749

>  <Name> (1,740)
Chlorpromazine

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Others

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
50-53-3

>  <URL> (1,740)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,741)
1742

>  <Formula> (1,741)
C6H11NOS2

>  <MolWeight> (1,741)
177.28764

>  <Cat> (1,741)
S5771

>  <Name> (1,741)
sulforaphane

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Nrf2

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
4478-93-7

>  <URL> (1,741)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/11271915322D

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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,742)
1743

>  <Formula> (1,742)
C28H27NO4S

>  <MolWeight> (1,742)
473.58328

>  <Cat> (1,742)
S5781

>  <Name> (1,742)
Raloxifene

>  <Synonyms> (1,742)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (1,742)
Estrogen/progestogen

>  <Form> (1,742)
Free Base

>  <CAS> (1,742)
84449-90-1

>  <URL> (1,742)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/11271915322D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,743)
1744

>  <Formula> (1,743)
C16H17BrN2S

>  <MolWeight> (1,743)
349.28858

>  <Cat> (1,743)
S5791

>  <Name> (1,743)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
p53

>  <Form> (1,743)
hydrobromide 

>  <CAS> (1,743)
511296-88-1

>  <URL> (1,743)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/11271915322D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,744)
1745

>  <Formula> (1,744)
C22H21ClN2O3

>  <MolWeight> (1,744)
396.86674

>  <Cat> (1,744)
S5792

>  <Name> (1,744)
CID 2011756

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
Serine/threonin kina

>  <Form> (1,744)
Free Base

>  <CAS> (1,744)
638156-11-3

>  <URL> (1,744)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/11271915322D

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N/A

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VEGFR

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453562-69-1

>  <URL> (1,745)
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1747

>  <Formula> (1,746)
C20H18N2O4S

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382.43292

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S5807

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HMN-176

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N/A

>  <Target> (1,746)
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Free Base

>  <CAS> (1,746)
173529-10-7

>  <URL> (1,746)
http://www.selleckchem.com/products/hmn-176.html

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1748

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C29H27F2N7O5S

>  <MolWeight> (1,747)
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RVT-601, TAK-385

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Estrogen/progestogen

>  <Form> (1,747)
Free Base

>  <CAS> (1,747)
737789-87-6

>  <URL> (1,747)
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cariporide

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N/A

>  <Target> (1,748)
Sodium Channel

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Free Base

>  <CAS> (1,748)
159138-80-4

>  <URL> (1,748)
http://www.selleckchem.com/products/cariporide.html

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    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  7  2  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,749)
1750

>  <Formula> (1,749)
C21H16FN7O

>  <MolWeight> (1,749)
401.3964432

>  <Cat> (1,749)
S5818

>  <Name> (1,749)
acalisib (GS-9820)

>  <Synonyms> (1,749)
CAL-120

>  <Target> (1,749)
PI3K

>  <Form> (1,749)
Free Base

>  <CAS> (1,749)
870281-34-8

>  <URL> (1,749)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/11271915322D

 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> (1,750)
1751

>  <Formula> (1,750)
C4H11Cl2N2O2P

>  <MolWeight> (1,750)
221.022101

>  <Cat> (1,750)
S5840

>  <Name> (1,750)
Palifosfamide

>  <Synonyms> (1,750)
ZIO-201, Isophosphamide mustard

>  <Target> (1,750)
DNA alkylator

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
31645-39-3

>  <URL> (1,750)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/11271915322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    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  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  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
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
1752

>  <Formula> (1,751)
C11H14ClNO3

>  <MolWeight> (1,751)
243.68676

>  <Cat> (1,751)
S5841

>  <Name> (1,751)
DKM 2-93

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
E1 Activating

>  <Form> (1,751)
Free Base

>  <CAS> (1,751)
65836-72-8

>  <URL> (1,751)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/11271915322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,752)
1753

>  <Formula> (1,752)
C15H12O

>  <MolWeight> (1,752)
208.25518

>  <Cat> (1,752)
S5845

>  <Name> (1,752)
Chalcone

>  <Synonyms> (1,752)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,752)
Others

>  <Form> (1,752)
Free Base

>  <CAS> (1,752)
94-41-7

>  <URL> (1,752)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/11271915322D

 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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 13 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
1754

>  <Formula> (1,753)
C16H14O2

>  <MolWeight> (1,753)
238.28116

>  <Cat> (1,753)
S5851

>  <Name> (1,753)
4'-Methoxychalcone

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
Others

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
959-23-9

>  <URL> (1,753)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/11271915322D

 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
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
1755

>  <Formula> (1,754)
C8H16N2O4

>  <MolWeight> (1,754)
204.22364

>  <Cat> (1,754)
S5905

>  <Name> (1,754)
Suberohydroxamic acid

>  <Synonyms> (1,754)
suberic bishydroxamic acid

>  <Target> (1,754)
HDAC

>  <Form> (1,754)
Free Base

>  <CAS> (1,754)
38937-66-5

>  <URL> (1,754)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/11271915322D

 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
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    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
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    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
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 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
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 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
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 25 21  1  0  0  0  0
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 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,755)
1756

>  <Formula> (1,755)
C21H16N2O2S

>  <MolWeight> (1,755)
360.42894

>  <Cat> (1,755)
S5913

>  <Name> (1,755)
Cambinol

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
TNF-alpha

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
14513-15-6

>  <URL> (1,755)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/11271915322D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,756)
1757

>  <Formula> (1,756)
C18H22ClN5S

>  <MolWeight> (1,756)
375.91878

>  <Cat> (1,756)
S5919

>  <Name> (1,756)
KHS101 hydrochloride

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Microtubule Associat

>  <Form> (1,756)
hydrochloride

>  <CAS> (1,756)
1784282-12-7

>  <URL> (1,756)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,757)
1758

>  <Formula> (1,757)
C24H24N2O3

>  <MolWeight> (1,757)
388.45896

>  <Cat> (1,757)
S5920

>  <Name> (1,757)
CA-5f

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
Autophagy

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
1370032-19-1

>  <URL> (1,757)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/11271915322D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,758)
1759

>  <Formula> (1,758)
C15H22O

>  <MolWeight> (1,758)
218.33458

>  <Cat> (1,758)
S5928

>  <Name> (1,758)
Zerumbone

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
Others

>  <Form> (1,758)
Free Base

>  <CAS> (1,758)
471-05-6

>  <URL> (1,758)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,759)
1760

>  <Formula> (1,759)
C17H16N4O2S2

>  <MolWeight> (1,759)
372.46454

>  <Cat> (1,759)
S7302

>  <Name> (1,759)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
PKM

>  <Form> (1,759)
Free Base

>  <CAS> (1,759)
1221186-53-3

>  <URL> (1,759)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,760)
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>  <Formula> (1,760)
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PLX8394

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
Raf

>  <Form> (1,760)
Free Base

>  <CAS> (1,760)
1393466-87-9

>  <URL> (1,760)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/11271915322D

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1762

>  <Formula> (1,761)
C16H20BrN5O

>  <MolWeight> (1,761)
378.2669

>  <Cat> (1,761)
S8526

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>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
Chk

>  <Form> (1,761)
Free Base

>  <CAS> (1,761)
1196541-47-5

>  <URL> (1,761)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,762)
1763

>  <Formula> (1,762)
C16H15FN4O

>  <MolWeight> (1,762)
298.3149032

>  <Cat> (1,762)
S8592

>  <Name> (1,762)
Pamiparib (BGB-290)

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
PARP

>  <Form> (1,762)
Free Base

>  <CAS> (1,762)
1446261-44-4

>  <URL> (1,762)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,763)
1764

>  <Formula> (1,763)
C29H29FN4O

>  <MolWeight> (1,763)
468.5651632

>  <Cat> (1,763)
S8609

>  <Name> (1,763)
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>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
FGFR

>  <Form> (1,763)
Free Base

>  <CAS> (1,763)
1234356-69-4

>  <URL> (1,763)
http://www.selleckchem.com/products/derazantinib.html

$$$$

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1570496-34-2

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EGFR

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1557267-42-1

>  <URL> (1,772)
http://www.selleckchem.com/products/avitinib-ac0010.html

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>  <Cat> (1,773)
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>  <Target> (1,773)
Autophagy

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Free Base

>  <CAS> (1,773)
2130033-55-3

>  <URL> (1,773)
http://www.selleckchem.com/products/phy34.html

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1800398-38-2

>  <URL> (1,774)
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>  <Formula> (1,775)
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>  <Synonyms> (1,775)
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Rho

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>  <CAS> (1,775)
2097938-73-1

>  <URL> (1,775)
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M  END
>  <Mol_ID> (1,776)
1777

>  <Formula> (1,776)
C19H15N3O6S

>  <MolWeight> (1,776)
413.4039

>  <Cat> (1,776)
S8754

>  <Name> (1,776)
Alofanib(RPT835)

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
FGFR

>  <Form> (1,776)
Free Base

>  <CAS> (1,776)
1612888-66-0

>  <URL> (1,776)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,777)
1778

>  <Formula> (1,777)
C24H21BrFN5O2

>  <MolWeight> (1,777)
510.3582432

>  <Cat> (1,777)
S8757

>  <Name> (1,777)
Ripretinib (DCC-2618)

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
c-Kit

>  <Form> (1,777)
Free Base

>  <CAS> (1,777)
1442472-39-0

>  <URL> (1,777)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,778)
1779

>  <Formula> (1,778)
C43H42N4O6

>  <MolWeight> (1,778)
710.81678

>  <Cat> (1,778)
S8759

>  <Name> (1,778)
S55746 (S 055746,BCL201)

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
Bcl-2

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
1448584-12-0

>  <URL> (1,778)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/11271915322D

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S8773

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TH34

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N/A

>  <Target> (1,783)
HDAC

>  <Form> (1,783)
Free Base

>  <CAS> (1,783)
2196203-96-8

>  <URL> (1,783)
http://www.selleckchem.com/products/th34.html

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>  <Mol_ID> (1,784)
1785

>  <Formula> (1,784)
C18H13F2N3O3S

>  <MolWeight> (1,784)
389.3759264

>  <Cat> (1,784)
S8776

>  <Name> (1,784)
WM-1119

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Histone Acetyltransf

>  <Form> (1,784)
Free Base

>  <CAS> (1,784)
2055397-28-7

>  <URL> (1,784)
http://www.selleckchem.com/products/wm-1119.html

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1786

>  <Formula> (1,785)
C25H27N5O2

>  <MolWeight> (1,785)
429.51418

>  <Cat> (1,785)
S8777

>  <Name> (1,785)
Evobrutinib

>  <Synonyms> (1,785)
M-2951, MSC-2364447C

>  <Target> (1,785)
BTK

>  <Form> (1,785)
Free Base

>  <CAS> (1,785)
1415823-73-2

>  <URL> (1,785)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

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1787

>  <Formula> (1,786)
C19H21N3O3S

>  <MolWeight> (1,786)
371.45334

>  <Cat> (1,786)
S8789

>  <Name> (1,786)
SSE15206

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
Microtubule Associat

>  <Form> (1,786)
Free Base

>  <CAS> (1,786)
1370046-40-4

>  <URL> (1,786)
http://www.selleckchem.com/products/sse15206.html

$$$$

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>  <Formula> (1,787)
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>  <MolWeight> (1,787)
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>  <Cat> (1,787)
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>  <Name> (1,787)
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>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
Nrf2

>  <Form> (1,787)
Free Base

>  <CAS> (1,787)
846557-71-9

>  <URL> (1,787)
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$$$$

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88182-33-6

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55033-90-4

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M  END
>  <Mol_ID> (1,792)
1793

>  <Formula> (1,792)
C30H48O2

>  <MolWeight> (1,792)
440.70092

>  <Cat> (1,792)
S9485

>  <Name> (1,792)
Waltonitone

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
Others

>  <Form> (1,792)
Free Base

>  <CAS> (1,792)
1252676-55-3

>  <URL> (1,792)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/11271915322D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,793)
1794

>  <Formula> (1,793)
C20H28O8

>  <MolWeight> (1,793)
396.43152

>  <Cat> (1,793)
S9488

>  <Name> (1,793)
Praeruptorin D

>  <Synonyms> (1,793)
N/A

>  <Target> (1,793)
Immunology & Inflamm

>  <Form> (1,793)
Free Base

>  <CAS> (1,793)
136085-37-5

>  <URL> (1,793)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,794)
1795

>  <Formula> (1,794)
C30H46O3

>  <MolWeight> (1,794)
454.68444

>  <Cat> (1,794)
S9505

>  <Name> (1,794)
Oleanonic Acid

>  <Synonyms> (1,794)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (1,794)
Others

>  <Form> (1,794)
Free Base

>  <CAS> (1,794)
17990-42-0

>  <URL> (1,794)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,795)
1796

>  <Formula> (1,795)
C44H64O24

>  <MolWeight> (1,795)
976.96456

>  <Cat> (1,795)
S9511

>  <Name> (1,795)
Crocin I

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
Others

>  <Form> (1,795)
Free Base

>  <CAS> (1,795)
94238-00-3

>  <URL> (1,795)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,796)
1797

>  <Formula> (1,796)
C30H48O5

>  <MolWeight> (1,796)
488.69912

>  <Cat> (1,796)
S9514

>  <Name> (1,796)
Rotundic acid

>  <Synonyms> (1,796)
Rutundic acid

>  <Target> (1,796)
Others

>  <Form> (1,796)
Free Base

>  <CAS> (1,796)
20137-37-5

>  <URL> (1,796)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,797)
1798

>  <Formula> (1,797)
C15H22O2

>  <MolWeight> (1,797)
234.33398

>  <Cat> (1,797)
S9554

>  <Name> (1,797)
Bakkenolide A

>  <Synonyms> (1,797)
Fukinanolid

>  <Target> (1,797)
Others

>  <Form> (1,797)
Free Base

>  <CAS> (1,797)
19906-72-0

>  <URL> (1,797)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/11271915322D

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M  END
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>  <Formula> (1,798)
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Vincristine

>  <Synonyms> (1,798)
leurocristine

>  <Target> (1,798)
Others

>  <Form> (1,798)
Free Base

>  <CAS> (1,798)
57-22-7

>  <URL> (1,798)
http://www.selleckchem.com/products/vincristine.html

$$$$

csChFnd80/11271915322D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,799)
1800

>  <Formula> (1,799)
C4H8S

>  <MolWeight> (1,799)
88.17132

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S6204

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Allyl Methyl Sulfide

>  <Synonyms> (1,799)
3-Methylthio-1-propene

>  <Target> (1,799)
Others

>  <Form> (1,799)
free base

>  <CAS> (1,799)
10152-76-8

>  <URL> (1,799)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,800)
1801

>  <Formula> (1,800)
C25H23FN8O2S2

>  <MolWeight> (1,800)
550.6309232

>  <Cat> (1,800)
S7564

>  <Name> (1,800)
SAR125844

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
c-Met

>  <Form> (1,800)
free base

>  <CAS> (1,800)
1116743-46-4

>  <URL> (1,800)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,801)
1802

>  <Formula> (1,801)
C38H37ClN8O7S

>  <MolWeight> (1,801)
785.26778

>  <Cat> (1,801)
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>  <Name> (1,801)
dBET1

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
Epigenetic Reader Do

>  <Form> (1,801)
free base

>  <CAS> (1,801)
1799711-21-9

>  <URL> (1,801)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,802)
1803

>  <Formula> (1,802)
C25H26N6O2

>  <MolWeight> (1,802)
442.51294

>  <Cat> (1,802)
S8584

>  <Name> (1,802)
Theliatinib (HMPL-309)

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
EGFR

>  <Form> (1,802)
free base

>  <CAS> (1,802)
1353644-70-8

>  <URL> (1,802)
http://www.selleck.cn/products/theliatinib-hmpl-309.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,803)
1804

>  <Formula> (1,803)
C25H27N3O5

>  <MolWeight> (1,803)
449.49898

>  <Cat> (1,803)
S8760

>  <Name> (1,803)
Iberdomide(CC220)

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
Immunology & Inflamm

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1323403-33-3

>  <URL> (1,803)
http://www.selleck.cn/products/iberdomide.html

$$$$

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M  END
>  <Mol_ID> (1,804)
1805

>  <Formula> (1,804)
C42H45ClN8O7S

>  <MolWeight> (1,804)
841.3741

>  <Cat> (1,804)
S8762

>  <Name> (1,804)
dBET6

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
Epigenetic Reader Do

>  <Form> (1,804)
free base

>  <CAS> (1,804)
1950634-92-0

>  <URL> (1,804)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,809)
1810

>  <Formula> (1,809)
C27H24F3N5O2

>  <MolWeight> (1,809)
507.5069696

>  <Cat> (1,809)
S8810

>  <Name> (1,809)
SPHINX31

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
Serine/threonin kina

>  <Form> (1,809)
free base

>  <CAS> (1,809)
1818389-84-2

>  <URL> (1,809)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/11271915322D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,810)
1811

>  <Formula> (1,810)
C21H19ClNO4+

>  <MolWeight> (1,810)
384.83286

>  <Cat> (1,810)
S1292

>  <Name> (1,810)
Chelerythrine Chloride

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
PKC

>  <Form> (1,810)
Chloride

>  <CAS> (1,810)
3895-92-9

>  <URL> (1,810)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/11271915322D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,811)
1812

>  <Formula> (1,811)
C16H24N2O4

>  <MolWeight> (1,811)
308.37276

>  <Cat> (1,811)
S1591

>  <Name> (1,811)
Bestatin

>  <Synonyms> (1,811)
Ubenimex

>  <Target> (1,811)
Immunology & Inflamm

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
58970-76-6

>  <URL> (1,811)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,812)
1813

>  <Formula> (1,812)
C26H31Cl2N7O3

>  <MolWeight> (1,812)
560.47544

>  <Cat> (1,812)
S2183

>  <Name> (1,812)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
FGFR

>  <Form> (1,812)
Free Base

>  <CAS> (1,812)
872511-34-7

>  <URL> (1,812)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/11271915322D

 39 43  0  0  0  0  0  0  0  0999 V2000
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1814

>  <Formula> (1,813)
C30H35N7O2

>  <MolWeight> (1,813)
525.6446

>  <Cat> (1,813)
S8817

>  <Name> (1,813)
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>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
EGFR

>  <Form> (1,813)
Free Base

>  <CAS> (1,813)
1899921-05-1

>  <URL> (1,813)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,814)
1815

>  <Formula> (1,814)
C15H19Br2ClN4

>  <MolWeight> (1,814)
450.59916

>  <Cat> (1,814)
S8840

>  <Name> (1,814)
SEL120(SEL120-34,SEL120-34A)

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
CDK

>  <Form> (1,814)
Free Base

>  <CAS> (1,814)
1609522-33-9

>  <URL> (1,814)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,815)
1816

>  <Formula> (1,815)
C33H31Cl2N3O5

>  <MolWeight> (1,815)
620.52234

>  <Cat> (1,815)
S8846

>  <Name> (1,815)
compound 3i (666-15)

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
Epigenetic Reader Do

>  <Form> (1,815)
Free Base

>  <CAS> (1,815)
1433286-70-4

>  <URL> (1,815)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/11271915322D

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1817

>  <Formula> (1,816)
C51H84O22

>  <MolWeight> (1,816)
1049.19946

>  <Cat> (1,816)
S9515

>  <Name> (1,816)
Polyphyllin VII

>  <Synonyms> (1,816)
Y-0166

>  <Target> (1,816)
Others

>  <Form> (1,816)
Free Base

>  <CAS> (1,816)
76296-75-8

>  <URL> (1,816)
http://www.selleck.cn/products/polyphyllin-vii.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,817)
1818

>  <Formula> (1,817)
C26H33NO2

>  <MolWeight> (1,817)
391.54572

>  <Cat> (1,817)
S2246

>  <Name> (1,817)
Abiraterone Acetate

>  <Synonyms> (1,817)
CB7630

>  <Target> (1,817)
P450 (e.g. CYP17)

>  <Form> (1,817)
Acetate

>  <CAS> (1,817)
154229-18-2

>  <URL> (1,817)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

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csChFnd80/11271915322D

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1819

>  <Formula> (1,818)
C19H17N3O

>  <MolWeight> (1,818)
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>  <Cat> (1,818)
S2382

>  <Name> (1,818)
Evodiamine

>  <Synonyms> (1,818)
Isoevodiamine

>  <Target> (1,818)
NF-¦ÊB

>  <Form> (1,818)
Free Base

>  <CAS> (1,818)
518-17-2

>  <URL> (1,818)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

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1820

>  <Formula> (1,819)
C38H42N2O6

>  <MolWeight> (1,819)
622.74988

>  <Cat> (1,819)
S2403

>  <Name> (1,819)
Tetrandrine

>  <Synonyms> (1,819)
Fanchinine

>  <Target> (1,819)
Calcium Channel

>  <Form> (1,819)
Free Base

>  <CAS> (1,819)
518-34-3

>  <URL> (1,819)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

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csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,820)
1821

>  <Formula> (1,820)
C21H28O2

>  <MolWeight> (1,820)
312.44582

>  <Cat> (1,820)
S2611

>  <Name> (1,820)
Ethisterone

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
Estrogen/progestogen

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
434-03-7

>  <URL> (1,820)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,821)
1822

>  <Formula> (1,821)
C27H27N7O2S

>  <MolWeight> (1,821)
513.61398

>  <Cat> (1,821)
S2684

>  <Name> (1,821)
CX-5461

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
DNA/RNA Synthesis

>  <Form> (1,821)
Free Base

>  <CAS> (1,821)
1138549-36-6

>  <URL> (1,821)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,822)
1823

>  <Formula> (1,822)
C23H21N5O3

>  <MolWeight> (1,822)
415.44454

>  <Cat> (1,822)
S2780

>  <Name> (1,822)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
Epigenetic Reader Do

>  <Form> (1,822)
Free Base

>  <CAS> (1,822)
1300031-49-5

>  <URL> (1,822)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/11271915322D

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1824

>  <Formula> (1,823)
C24H29N3O2

>  <MolWeight> (1,823)
391.50596

>  <Cat> (1,823)
S2799

>  <Name> (1,823)
Daporinad (FK866, APO866)

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
Transferase

>  <Form> (1,823)
Free Base

>  <CAS> (1,823)
658084-64-1

>  <URL> (1,823)
http://www.selleck.cn/products/apo866-fk866.html

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csChFnd80/11271915322D

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>  <Mol_ID> (1,824)
1825

>  <Formula> (1,824)
C13H8Cl2N2O4

>  <MolWeight> (1,824)
327.11962

>  <Cat> (1,824)
S3030

>  <Name> (1,824)
Niclosamide

>  <Synonyms> (1,824)
Niclocide

>  <Target> (1,824)
STAT

>  <Form> (1,824)
Free Base

>  <CAS> (1,824)
50-65-7

>  <URL> (1,824)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,825)
1826

>  <Formula> (1,825)
C10H8OS3

>  <MolWeight> (1,825)
240.36492

>  <Cat> (1,825)
S4744

>  <Name> (1,825)
Anethole trithione

>  <Synonyms> (1,825)
N/A

>  <Target> (1,825)
Others

>  <Form> (1,825)
Free Base

>  <CAS> (1,825)
532-11-6

>  <URL> (1,825)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,826)
1827

>  <Formula> (1,826)
C16H21Cl2N3O2

>  <MolWeight> (1,826)
358.26284

>  <Cat> (1,826)
S5939

>  <Name> (1,826)
Bendamustine

>  <Synonyms> (1,826)
SDX105

>  <Target> (1,826)
Others

>  <Form> (1,826)
Free Base

>  <CAS> (1,826)
16506-27-7

>  <URL> (1,826)
http://www.selleck.cn/products/bendamustine.html

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csChFnd80/11271915322D

 23 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,827)
1828

>  <Formula> (1,827)
C19H20ClN3

>  <MolWeight> (1,827)
325.8352

>  <Cat> (1,827)
S6410

>  <Name> (1,827)
Clemizole

>  <Synonyms> (1,827)
N/A

>  <Target> (1,827)
Histamine Receptor

>  <Form> (1,827)
Free Base

>  <CAS> (1,827)
442-52-4

>  <URL> (1,827)
http://www.selleck.cn/products/clemizole.html

$$$$

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>  <Mol_ID> (1,828)
1829

>  <Formula> (1,828)
C9H14N4O3

>  <MolWeight> (1,828)
226.23246

>  <Cat> (1,828)
S6411

>  <Name> (1,828)
Nimorazole

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
Anti-infection

>  <Form> (1,828)
Free Base

>  <CAS> (1,828)
6506-37-2

>  <URL> (1,828)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,829)
1830

>  <Formula> (1,829)
C21H20N4O

>  <MolWeight> (1,829)
344.4097

>  <Cat> (1,829)
S6417

>  <Name> (1,829)
GK921

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Glutaminase

>  <Form> (1,829)
Free Base

>  <CAS> (1,829)
1025015-40-0

>  <URL> (1,829)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,830)
1831

>  <Formula> (1,830)
C34H31CuN4Na3O6

>  <MolWeight> (1,830)
724.14845

>  <Cat> (1,830)
S6445

>  <Name> (1,830)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (1,830)
N/A

>  <Target> (1,830)
Others

>  <Form> (1,830)
sodium copper salt

>  <CAS> (1,830)
11006-34-1

>  <URL> (1,830)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,831)
1832

>  <Formula> (1,831)
C19H18O9

>  <MolWeight> (1,831)
390.34082

>  <Cat> (1,831)
S6453

>  <Name> (1,831)
Bicyclol 

>  <Synonyms> (1,831)
SY-801

>  <Target> (1,831)
Others

>  <Form> (1,831)
Free Base

>  <CAS> (1,831)
118159-48-1

>  <URL> (1,831)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,832)
1833

>  <Formula> (1,832)
C30H46O4

>  <MolWeight> (1,832)
470.68384

>  <Cat> (1,832)
S6456

>  <Name> (1,832)
Glycyrrhetinic acid

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
Others

>  <Form> (1,832)
Free Base

>  <CAS> (1,832)
1449-05-4

>  <URL> (1,832)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,833)
1834

>  <Formula> (1,833)
C20H24N2OS

>  <MolWeight> (1,833)
340.48236

>  <Cat> (1,833)
S6471

>  <Name> (1,833)
Lucanthone

>  <Synonyms> (1,833)
N/A

>  <Target> (1,833)
Autophagy

>  <Form> (1,833)
Free Base

>  <CAS> (1,833)
479-50-5

>  <URL> (1,833)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/11271915322D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,834)
1835

>  <Formula> (1,834)
C20H30O2

>  <MolWeight> (1,834)
302.451

>  <Cat> (1,834)
S6476

>  <Name> (1,834)
Eicosapentaenoic Acid

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
Immunology & Inflamm

>  <Form> (1,834)
Free Base

>  <CAS> (1,834)
10417-94-4

>  <URL> (1,834)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/11271915322D

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>  <Mol_ID> (1,835)
1836

>  <Formula> (1,835)
C31H39N7O2

>  <MolWeight> (1,835)
541.68706

>  <Cat> (1,835)
S7164

>  <Name> (1,835)
GSK343

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Histone Methyltransf

>  <Form> (1,835)
Free Base

>  <CAS> (1,835)
1346704-33-3

>  <URL> (1,835)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,836)
1837

>  <Formula> (1,836)
C31H32BrNO4S2

>  <MolWeight> (1,836)
626.62408

>  <Cat> (1,836)
S7934

>  <Name> (1,836)
SR9243

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
Liver X Receptor

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
1613028-81-1

>  <URL> (1,836)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,837)
1838

>  <Formula> (1,837)
C29H39ClN7O2P

>  <MolWeight> (1,837)
584.092421

>  <Cat> (1,837)
S8229

>  <Name> (1,837)
Brigatinib (AP26113)

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
ALK

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
1197953-54-0

>  <URL> (1,837)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/11271915322D

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M  END
>  <Mol_ID> (1,838)
1839

>  <Formula> (1,838)
C37H41N9O3S

>  <MolWeight> (1,838)
691.84494

>  <Cat> (1,838)
S8701

>  <Name> (1,838)
MK-8353 (SCH900353)

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
ERK

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
1184173-73-6

>  <URL> (1,838)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

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1844

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>  <MolWeight> (1,843)
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>  <Cat> (1,843)
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>  <Name> (1,843)
CH7057288

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
Trk receptor

>  <Form> (1,843)
Free Base

>  <CAS> (1,843)
2095616-82-1

>  <URL> (1,843)
http://www.selleck.cn/products/ch7057288.html

$$$$

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>  <Formula> (1,844)
C27H29N5O3

>  <MolWeight> (1,844)
471.55086

>  <Cat> (1,844)
S8791

>  <Name> (1,844)
Zanubrutinib (BGB-3111)

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
BTK

>  <Form> (1,844)
Free Base

>  <CAS> (1,844)
1691249-45-2

>  <URL> (1,844)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$
